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

C31H26N6O4 — CID 156519533

IUPAC4-[[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
SMILESCc1nc2cc(-c3cc4ccccn4n3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H26N6O4/c1-19-33-27-14-25(28-13-22-4-2-3-10-37(22)34-28)29(41-24-9-11-35-23(12-24)18-40-31(35)39)15-26(27)30(38)36(19)17-21-7-5-20(16-32)6-8-21/h2-8,10,13-15,23-24H,9,11-12,17-18H2,1H3/t23-,24-/m0/s1
InChIKeyYBWZSNUXCVYFHM-ZEQRLZLVSA-N
MW546.59 g/mol
LogP4.30
Rot. Bonds5

About 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

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 (PubChem CID 156519533) has the molecular formula C31H26N6O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID156519533
Molecular FormulaC31H26N6O4
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC Name4-[[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
SMILESCc1nc2cc(-c3cc4ccccn4n3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H26N6O4/c1-19-33-27-14-25(28-13-22-4-2-3-10-37(22)34-28)29(41-24-9-11-35-23(12-24)18-40-31(35)39)15-26(27)30(38)36(19)17-21-7-5-20(16-32)6-8-21/h2-8,10,13-15,23-24H,9,11-12,17-18H2,1H3/t23-,24-/m0/s1
InChIKeyYBWZSNUXCVYFHM-ZEQRLZLVSA-N
XLogP4.30
TPSA114.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156519682
(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
4-(1-benzylpiperidin-4-yl)oxy-2-methylquinoline-6-carbonitrile
CID 70274027
N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
CID 1456631
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc(-c3cc4ccccn4n3)c(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is YBWZSNUXCVYFHM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H26N6O4/c1-19-33-27-14-25(28-13-22-4-2-3-10-37(22)34-28)29(41-24-9-11-35-23(12-24)18-40-31(35)39)15-26(27)30(38)36(19)17-21-7-5-20(16-32)6-8-21/h2-8,10,13-15,23-24H,9,11-12,17-18H2,1H3/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156519533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).