2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile

C31H32N4O3 — CID 57075073

IUPAC2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccc([C@@H]3C[C@H](CO)ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C31H32N4O3/c1-3-4-9-30-33-28-15-14-23(29-17-25(20-36)38-34(29)2)16-27(28)31(37)35(30)19-21-10-12-22(13-11-21)26-8-6-5-7-24(26)18-32/h5-8,10-16,25,29,36H,3-4,9,17,19-20H2,1-2H3/t25-,29+/m1/s1
InChIKeyNFVWENHYTHNTTP-IRPSRAIASA-N
MW508.62 g/mol
LogP5.00
Rot. Bonds8

About 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile

2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 57075073) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile
PubChem CID57075073
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccc([C@@H]3C[C@H](CO)ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C31H32N4O3/c1-3-4-9-30-33-28-15-14-23(29-17-25(20-36)38-34(29)2)16-27(28)31(37)35(30)19-21-10-12-22(13-11-21)26-8-6-5-7-24(26)18-32/h5-8,10-16,25,29,36H,3-4,9,17,19-20H2,1-2H3/t25-,29+/m1/s1
InChIKeyNFVWENHYTHNTTP-IRPSRAIASA-N
XLogP5.00
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile 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

2-butyl-6-[5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942282
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
CID 67838065
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
CID 10476679
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile (CID 57075073) is 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile is CCCCc1nc2ccc([C@@H]3C[C@H](CO)ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile?
The InChIKey is NFVWENHYTHNTTP-IRPSRAIASA-N. The full InChI is InChI=1S/C31H32N4O3/c1-3-4-9-30-33-28-15-14-23(29-17-25(20-36)38-34(29)2)16-27(28)31(37)35(30)19-21-10-12-22(13-11-21)26-8-6-5-7-24(26)18-32/h5-8,10-16,25,29,36H,3-4,9,17,19-20H2,1-2H3/t25-,29+/m1/s1.
What are the key properties of 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 508.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57075073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).