N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C42H39N11O9 — CID 159999584

IUPACN-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5cc(CO)on5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5nnc(CO)n5)nc4)cc3C[C@@H]12
InChIInChI=1S/C22H20N4O5.C20H19N7O4/c1-12(28)23-10-21-20-7-15-6-13(3-5-19(15)26(20)22(29)30-21)14-2-4-17(24-9-14)18-8-16(11-27)31-25-18;1-11(29)21-9-17-16-7-14-6-12(2-4-15(14)26(16)20(30)31-17)13-3-5-19(22-8-13)27-24-18(10-28)23-25-27/h2-6,8-9,20-21,27H,7,10-11H2,1H3,(H,23,28);2-6,8,16-17,28H,7,9-10H2,1H3,(H,21,29)/t20-,21-;16-,17-/m00/s1
InChIKeyOHZLVXWZRZSVPF-DJQBWJPASA-N
MW841.84 g/mol
LogP2.88
Rot. Bonds10

About N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-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-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 159999584) has the molecular formula C42H39N11O9 and a molecular weight of 841.84 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
PubChem CID159999584
Molecular FormulaC42H39N11O9
Molecular Weight841.84 g/mol
Exact Mass841.29
IUPAC NameN-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5cc(CO)on5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5nnc(CO)n5)nc4)cc3C[C@@H]12
InChIInChI=1S/C22H20N4O5.C20H19N7O4/c1-12(28)23-10-21-20-7-15-6-13(3-5-19(15)26(20)22(29)30-21)14-2-4-17(24-9-14)18-8-16(11-27)31-25-18;1-11(29)21-9-17-16-7-14-6-12(2-4-15(14)26(16)20(30)31-17)13-3-5-19(22-8-13)27-24-18(10-28)23-25-27/h2-6,8-9,20-21,27H,7,10-11H2,1H3,(H,23,28);2-6,8,16-17,28H,7,9-10H2,1H3,(H,21,29)/t20-,21-;16-,17-/m00/s1
InChIKeyOHZLVXWZRZSVPF-DJQBWJPASA-N
XLogP2.88
TPSA253.15 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.84
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994
N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
N-[[(3S,3aR)-6-[6-(2,4-dimethylimidazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 59243357
N-[[(3aS)-6-[6-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 89241339
methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
CID 67988713
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969895
N-[[(3S,3aS)-6-[6-[(1R,5S)-3,6-dicyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88536486
N-[[(3S,3aS)-6-[6-[6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 71064391
N-[[(3aS)-6-[6-[6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 71064301
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 159999584) is N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5cc(CO)on5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5nnc(CO)n5)nc4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The InChIKey is OHZLVXWZRZSVPF-DJQBWJPASA-N. The full InChI is InChI=1S/C22H20N4O5.C20H19N7O4/c1-12(28)23-10-21-20-7-15-6-13(3-5-19(15)26(20)22(29)30-21)14-2-4-17(24-9-14)18-8-16(11-27)31-25-18;1-11(29)21-9-17-16-7-14-6-12(2-4-15(14)26(16)20(30)31-17)13-3-5-19(22-8-13)27-24-18(10-28)23-25-27/h2-6,8-9,20-21,27H,7,10-11H2,1H3,(H,23,28);2-6,8,16-17,28H,7,9-10H2,1H3,(H,21,29)/t20-,21-;16-,17-/m00/s1.
What are the key properties of N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-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-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 841.84 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 159999584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).