(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide

C29H28N4O6 — CID 125429209

IUPAC(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide
SMILESNC(=O)C[C@H](c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C29H28N4O6/c30-25(35)11-20(21-9-17-4-1-2-5-22(17)31-29(21)38)28-27(37)24(34)10-19(39-28)15-32-12-16-8-18(14-32)23-6-3-7-26(36)33(23)13-16/h1-7,9-10,16,18,20,37H,8,11-15H2,(H2,30,35)(H,31,38)/t16-,18+,20+/m1/s1
InChIKeyOMNSXYPBHKHVGR-KPFFTGBYSA-N
MW528.57 g/mol
LogP1.98
Rot. Bonds6

About (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide

(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide (PubChem CID 125429209) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide
PubChem CID125429209
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Name(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide
SMILESNC(=O)C[C@H](c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C29H28N4O6/c30-25(35)11-20(21-9-17-4-1-2-5-22(17)31-29(21)38)28-27(37)24(34)10-19(39-28)15-32-12-16-8-18(14-32)23-6-3-7-26(36)33(23)13-16/h1-7,9-10,16,18,20,37H,8,11-15H2,(H2,30,35)(H,31,38)/t16-,18+,20+/m1/s1
InChIKeyOMNSXYPBHKHVGR-KPFFTGBYSA-N
XLogP1.98
TPSA151.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 162924195
methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 162992942
methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 100627034
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide
CID 125428489
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(4-methoxyphenyl)propanamide
CID 124873952
(3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
CID 125432895
(3S)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 124879895
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 124939423
(3R)-3-(3,4-difluorophenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 125430597
(3R)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 125429285
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide
CID 125427821
methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate
CID 102564751

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide?
The IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide (CID 125429209) is (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide?
The canonical SMILES for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide is NC(=O)C[C@H](c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1cc2ccccc2[nH]c1=O.
What is the InChIKey of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide?
The InChIKey is OMNSXYPBHKHVGR-KPFFTGBYSA-N. The full InChI is InChI=1S/C29H28N4O6/c30-25(35)11-20(21-9-17-4-1-2-5-22(17)31-29(21)38)28-27(37)24(34)10-19(39-28)15-32-12-16-8-18(14-32)23-6-3-7-26(36)33(23)13-16/h1-7,9-10,16,18,20,37H,8,11-15H2,(H2,30,35)(H,31,38)/t16-,18+,20+/m1/s1.
What are the key properties of (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide?
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide has a molecular weight of 528.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 125429209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).