(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C27H28ClN3O5 — CID 156519283

IUPAC(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1nc2cc(C3CC(O)C3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O5/c1-15-29-24-11-22(17-8-20(32)9-17)25(36-21-6-7-30-19(10-21)14-35-27(30)34)12-23(24)26(33)31(15)13-16-2-4-18(28)5-3-16/h2-5,11-12,17,19-21,32H,6-10,13-14H2,1H3/t17?,19-,20?,21-/m0/s1
InChIKeyKPDLOBINFVWZRH-YXIVMFJDSA-N
MW509.99 g/mol
LogP4.01
Rot. Bonds5

About (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 156519283) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID156519283
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1nc2cc(C3CC(O)C3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O5/c1-15-29-24-11-22(17-8-20(32)9-17)25(36-21-6-7-30-19(10-21)14-35-27(30)34)12-23(24)26(33)31(15)13-16-2-4-18(28)5-3-16/h2-5,11-12,17,19-21,32H,6-10,13-14H2,1H3/t17?,19-,20?,21-/m0/s1
InChIKeyKPDLOBINFVWZRH-YXIVMFJDSA-N
XLogP4.01
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one 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

(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519543
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyridin-3-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519430
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519449
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyrrolo[1,2-a]pyrazin-7-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519288
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 156519402
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxo-7-pyrazolo[1,5-a]pyridin-2-ylquinazolin-3-yl]methyl]benzonitrile
CID 156519533
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519529
methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794223
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 167363928
ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794210
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
CID 170938810
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-1-hydroxy-5-methylpyridin-1-ium-2-carboxamide
CID 170938836

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 156519283) is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is Cc1nc2cc(C3CC(O)C3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is KPDLOBINFVWZRH-YXIVMFJDSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-15-29-24-11-22(17-8-20(32)9-17)25(36-21-6-7-30-19(10-21)14-35-27(30)34)12-23(24)26(33)31(15)13-16-2-4-18(28)5-3-16/h2-5,11-12,17,19-21,32H,6-10,13-14H2,1H3/t17?,19-,20?,21-/m0/s1.
What are the key properties of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 509.99 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 156519283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).