2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C131H135N27O16 — CID 158791457

IUPAC2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC.C.C.C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=Cc1cc(-c2nc3cccc4c3n2CCNC4=O)n(C)c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.CN1CCN(C(=O)c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)CC1.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1c(C=O)ccc1-c1nc2cccc3c2n1CCNC3=O.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H26N4O3.C20H21N5O3.C18H18N4O.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3.3CH4/c1-23(2,3)30-22(29)26-18(14-15-8-5-4-6-9-15)20-25-17-11-7-10-16-19(17)27(20)13-12-24-21(16)28;1-23-9-11-24(12-10-23)20(27)16-6-5-15(28-16)18-22-14-4-2-3-13-17(14)25(18)8-7-21-19(13)26;19-14(11-12-5-2-1-3-6-12)17-21-15-8-4-7-13-16(15)22(17)10-9-20-18(13)23;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-9-14(20(2)10-11)16-19-13-6-4-5-12-15(13)21(16)8-7-18-17(12)22;1-19-10(9-21)5-6-13(19)15-18-12-4-2-3-11-14(12)20(15)8-7-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21;;;/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);2-6H,7-12H2,1H3,(H,21,26);1-8,14H,9-11,19H2,(H,20,23);2-8H,9-10H2,1H3,(H,19,22);3-6,9-10H,1,7-8H2,2H3,(H,18,22);2-6,9H,7-8H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21);3*1H4/t18-;;;;;;;;;/m1........./s1
InChIKeyISIDDVCWXSDPLB-RJYOUJLLSA-N
MW2343.69 g/mol
LogP17.77
Rot. Bonds17

About 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158791457) has the molecular formula C131H135N27O16 and a molecular weight of 2343.69 g/mol. Its IUPAC name is 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID158791457
Molecular FormulaC131H135N27O16
Molecular Weight2343.69 g/mol
Exact Mass2342.06
IUPAC Name2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC.C.C.C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=Cc1cc(-c2nc3cccc4c3n2CCNC4=O)n(C)c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.CN1CCN(C(=O)c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)CC1.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1c(C=O)ccc1-c1nc2cccc3c2n1CCNC3=O.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H26N4O3.C20H21N5O3.C18H18N4O.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3.3CH4/c1-23(2,3)30-22(29)26-18(14-15-8-5-4-6-9-15)20-25-17-11-7-10-16-19(17)27(20)13-12-24-21(16)28;1-23-9-11-24(12-10-23)20(27)16-6-5-15(28-16)18-22-14-4-2-3-13-17(14)25(18)8-7-21-19(13)26;19-14(11-12-5-2-1-3-6-12)17-21-15-8-4-7-13-16(15)22(17)10-9-20-18(13)23;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-9-14(20(2)10-11)16-19-13-6-4-5-12-15(13)21(16)8-7-18-17(12)22;1-19-10(9-21)5-6-13(19)15-18-12-4-2-3-11-14(12)20(15)8-7-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21;;;/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);2-6H,7-12H2,1H3,(H,21,26);1-8,14H,9-11,19H2,(H,20,23);2-8H,9-10H2,1H3,(H,19,22);3-6,9-10H,1,7-8H2,2H3,(H,18,22);2-6,9H,7-8H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21);3*1H4/t18-;;;;;;;;;/m1........./s1
InChIKeyISIDDVCWXSDPLB-RJYOUJLLSA-N
XLogP17.77
TPSA516.08 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms174
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.69
LogP ≤ 517.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158791457) is 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C.C.C.C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=Cc1cc(-c2nc3cccc4c3n2CCNC4=O)n(C)c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.CN1CCN(C(=O)c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)CC1.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1c(C=O)ccc1-c1nc2cccc3c2n1CCNC3=O.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ISIDDVCWXSDPLB-RJYOUJLLSA-N. The full InChI is InChI=1S/C23H26N4O3.C20H21N5O3.C18H18N4O.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3.3CH4/c1-23(2,3)30-22(29)26-18(14-15-8-5-4-6-9-15)20-25-17-11-7-10-16-19(17)27(20)13-12-24-21(16)28;1-23-9-11-24(12-10-23)20(27)16-6-5-15(28-16)18-22-14-4-2-3-13-17(14)25(18)8-7-21-19(13)26;19-14(11-12-5-2-1-3-6-12)17-21-15-8-4-7-13-16(15)22(17)10-9-20-18(13)23;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-9-14(20(2)10-11)16-19-13-6-4-5-12-15(13)21(16)8-7-18-17(12)22;1-19-10(9-21)5-6-13(19)15-18-12-4-2-3-11-14(12)20(15)8-7-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21;;;/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);2-6H,7-12H2,1H3,(H,21,26);1-8,14H,9-11,19H2,(H,20,23);2-8H,9-10H2,1H3,(H,19,22);3-6,9-10H,1,7-8H2,2H3,(H,18,22);2-6,9H,7-8H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21);3*1H4/t18-;;;;;;;;;/m1........./s1.
What are the key properties of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 2343.69 g/mol, XLogP of 17.77, 17 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-(4-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-2-carbaldehyde;2-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158791457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).