(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid

C20H18ClN3O3 — CID 175123313

IUPAC(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cccc(-n2c([C@@H]3CCCN3C(=O)O)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-5-2-6-13(11-12)24-18(16-9-4-10-23(16)20(26)27)22-15-8-3-7-14(21)17(15)19(24)25/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyMXQVFBBCBWGYLJ-INIZCTEOSA-N
MW383.84 g/mol
LogP4.16
Rot. Bonds2

About (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175123313) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID175123313
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cccc(-n2c([C@@H]3CCCN3C(=O)O)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-5-2-6-13(11-12)24-18(16-9-4-10-23(16)20(26)27)22-15-8-3-7-14(21)17(15)19(24)25/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyMXQVFBBCBWGYLJ-INIZCTEOSA-N
XLogP4.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159001258
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 118571802
4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427741
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862232
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
CID 118677620
4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862233
4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
CID 134433511
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid (CID 175123313) is (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid is Cc1cccc(-n2c([C@@H]3CCCN3C(=O)O)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is MXQVFBBCBWGYLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-5-2-6-13(11-12)24-18(16-9-4-10-23(16)20(26)27)22-15-8-3-7-14(21)17(15)19(24)25/h2-3,5-8,11,16H,4,9-10H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 383.84 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175123313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).