3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one

C27H33N3O6S — CID 160862881

IUPAC3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)ccc2c1=O)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C27H33N3O6S/c1-27(25(32)18-31,37(2,34)35)10-12-30-19-28-24-17-22(7-8-23(24)26(30)33)21-5-3-20(4-6-21)9-11-29-13-15-36-16-14-29/h3-8,17,19,31H,9-16,18H2,1-2H3/t27-/m1/s1
InChIKeySKSJRWZJFZAPLI-HHHXNRCGSA-N
MW527.64 g/mol
LogP1.69
Rot. Bonds10

About 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one

3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one (PubChem CID 160862881) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
PubChem CID160862881
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)ccc2c1=O)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C27H33N3O6S/c1-27(25(32)18-31,37(2,34)35)10-12-30-19-28-24-17-22(7-8-23(24)26(30)33)21-5-3-20(4-6-21)9-11-29-13-15-36-16-14-29/h3-8,17,19,31H,9-16,18H2,1-2H3/t27-/m1/s1
InChIKeySKSJRWZJFZAPLI-HHHXNRCGSA-N
XLogP1.69
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-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

N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
CID 163726105
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
CID 137359546
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217891
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559
[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate
CID 137359540
6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 149134126

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one (CID 160862881) is 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one is C[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)ccc2c1=O)(C(=O)CO)S(C)(=O)=O.
What is the InChIKey of 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one?
The InChIKey is SKSJRWZJFZAPLI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-27(25(32)18-31,37(2,34)35)10-12-30-19-28-24-17-22(7-8-23(24)26(30)33)21-5-3-20(4-6-21)9-11-29-13-15-36-16-14-29/h3-8,17,19,31H,9-16,18H2,1-2H3/t27-/m1/s1.
What are the key properties of 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one?
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one has a molecular weight of 527.64 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 160862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).