N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C149H141N39O28 — CID 158105762

IUPACN-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.NC(=O)[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C24H25N5O5.C23H24N6O4.C22H21N5O5.C21H20N6O4.C21H19N5O4.C20H18N6O3.C18H14N6O3/c1-24(2,32)20-13-28(27-26-20)21-8-5-15(12-25-21)14-4-6-17-16(10-14)11-18-19(7-9-22(30)33-3)34-23(31)29(17)18;1-13(30)24-11-19-18-9-16-8-14(4-6-17(16)29(18)22(31)33-19)15-5-7-21(25-10-15)28-12-20(26-27-28)23(2,3)32;1-31-21(29)7-5-19-18-9-15-8-13(2-4-17(15)27(18)22(30)32-19)14-3-6-20(23-10-14)26-11-16(12-28)24-25-26;1-12(29)22-9-19-18-7-15-6-13(2-4-17(15)27(18)21(30)31-19)14-3-5-20(23-8-14)26-10-16(11-28)24-25-26;1-29-20(27)7-5-18-17-11-15-10-13(2-4-16(15)26(17)21(28)30-18)14-3-6-19(22-12-14)25-9-8-23-24-25;1-12(27)21-11-18-17-9-15-8-13(2-4-16(15)26(17)20(28)29-18)14-3-5-19(22-10-14)25-7-6-23-24-25;19-17(25)16-14-8-12-7-10(1-3-13(12)24(14)18(26)27-16)11-2-4-15(20-9-11)23-6-5-21-22-23/h4-6,8,10,12-13,18-19,32H,7,9,11H2,1-3H3;4-8,10,12,18-19,32H,9,11H2,1-3H3,(H,24,30);2-4,6,8,10-11,18-19,28H,5,7,9,12H2,1H3;2-6,8,10,18-19,28H,7,9,11H2,1H3,(H,22,29);2-4,6,8-10,12,17-18H,5,7,11H2,1H3;2-8,10,17-18H,9,11H2,1H3,(H,21,27);1-7,9,14,16H,8H2,(H2,19,25)/t4*18-,19-;2*17-,18-;14-,16+/m0000000/s1
InChIKeyFPUPFPZUNWKECY-IHMHYMDISA-N
MW2926.01 g/mol
LogP13.25
Rot. Bonds34

About N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 158105762) has the molecular formula C149H141N39O28 and a molecular weight of 2926.01 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
PubChem CID158105762
Molecular FormulaC149H141N39O28
Molecular Weight2926.01 g/mol
Exact Mass2924.08
IUPAC NameN-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.NC(=O)[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C24H25N5O5.C23H24N6O4.C22H21N5O5.C21H20N6O4.C21H19N5O4.C20H18N6O3.C18H14N6O3/c1-24(2,32)20-13-28(27-26-20)21-8-5-15(12-25-21)14-4-6-17-16(10-14)11-18-19(7-9-22(30)33-3)34-23(31)29(17)18;1-13(30)24-11-19-18-9-16-8-14(4-6-17(16)29(18)22(31)33-19)15-5-7-21(25-10-15)28-12-20(26-27-28)23(2,3)32;1-31-21(29)7-5-19-18-9-15-8-13(2-4-17(15)27(18)22(30)32-19)14-3-6-20(23-10-14)26-11-16(12-28)24-25-26;1-12(29)22-9-19-18-7-15-6-13(2-4-17(15)27(18)21(30)31-19)14-3-5-20(23-8-14)26-10-16(11-28)24-25-26;1-29-20(27)7-5-18-17-11-15-10-13(2-4-16(15)26(17)21(28)30-18)14-3-6-19(22-12-14)25-9-8-23-24-25;1-12(27)21-11-18-17-9-15-8-13(2-4-16(15)26(17)20(28)29-18)14-3-5-19(22-10-14)25-7-6-23-24-25;19-17(25)16-14-8-12-7-10(1-3-13(12)24(14)18(26)27-16)11-2-4-15(20-9-11)23-6-5-21-22-23/h4-6,8,10,12-13,18-19,32H,7,9,11H2,1-3H3;4-8,10,12,18-19,32H,9,11H2,1-3H3,(H,24,30);2-4,6,8,10-11,18-19,28H,5,7,9,12H2,1H3;2-6,8,10,18-19,28H,7,9,11H2,1H3,(H,22,29);2-4,6,8-10,12,17-18H,5,7,11H2,1H3;2-8,10,17-18H,9,11H2,1H3,(H,21,27);1-7,9,14,16H,8H2,(H2,19,25)/t4*18-,19-;2*17-,18-;14-,16+/m0000000/s1
InChIKeyFPUPFPZUNWKECY-IHMHYMDISA-N
XLogP13.25
TPSA802.19 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds34
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002926.01
LogP ≤ 513.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The IUPAC name of N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 158105762) is N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.
What is the SMILES notation for N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The canonical SMILES for N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)O)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CO)nn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.NC(=O)[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnn5)nc4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The InChIKey is FPUPFPZUNWKECY-IHMHYMDISA-N. The full InChI is InChI=1S/C24H25N5O5.C23H24N6O4.C22H21N5O5.C21H20N6O4.C21H19N5O4.C20H18N6O3.C18H14N6O3/c1-24(2,32)20-13-28(27-26-20)21-8-5-15(12-25-21)14-4-6-17-16(10-14)11-18-19(7-9-22(30)33-3)34-23(31)29(17)18;1-13(30)24-11-19-18-9-16-8-14(4-6-17(16)29(18)22(31)33-19)15-5-7-21(25-10-15)28-12-20(26-27-28)23(2,3)32;1-31-21(29)7-5-19-18-9-15-8-13(2-4-17(15)27(18)22(30)32-19)14-3-6-20(23-10-14)26-11-16(12-28)24-25-26;1-12(29)22-9-19-18-7-15-6-13(2-4-17(15)27(18)21(30)31-19)14-3-5-20(23-8-14)26-10-16(11-28)24-25-26;1-29-20(27)7-5-18-17-11-15-10-13(2-4-16(15)26(17)21(28)30-18)14-3-6-19(22-12-14)25-9-8-23-24-25;1-12(27)21-11-18-17-9-15-8-13(2-4-16(15)26(17)20(28)29-18)14-3-5-19(22-10-14)25-7-6-23-24-25;19-17(25)16-14-8-12-7-10(1-3-13(12)24(14)18(26)27-16)11-2-4-15(20-9-11)23-6-5-21-22-23/h4-6,8,10,12-13,18-19,32H,7,9,11H2,1-3H3;4-8,10,12,18-19,32H,9,11H2,1-3H3,(H,24,30);2-4,6,8,10-11,18-19,28H,5,7,9,12H2,1H3;2-6,8,10,18-19,28H,7,9,11H2,1H3,(H,22,29);2-4,6,8-10,12,17-18H,5,7,11H2,1H3;2-8,10,17-18H,9,11H2,1H3,(H,21,27);1-7,9,14,16H,8H2,(H2,19,25)/t4*18-,19-;2*17-,18-;14-,16+/m0000000/s1.
What are the key properties of N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 2926.01 g/mol, XLogP of 13.25, 34 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3R,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide;N-[[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-6-[6-[4-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 158105762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).