(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide

C21H20N4O5 — CID 136869730

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc4nc[nH]c(=O)c4c3)CC2=O)c(OC)c1
InChIInChI=1S/C21H20N4O5/c1-29-14-4-6-17(18(9-14)30-2)25-10-12(7-19(25)26)20(27)24-13-3-5-16-15(8-13)21(28)23-11-22-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,24,27)(H,22,23,28)/t12-/m0/s1
InChIKeyWCFIRFODBVSJBO-LBPRGKRZSA-N
MW408.41 g/mol
LogP1.93
Rot. Bonds5

About (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide

(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide (PubChem CID 136869730) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
PubChem CID136869730
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc4nc[nH]c(=O)c4c3)CC2=O)c(OC)c1
InChIInChI=1S/C21H20N4O5/c1-29-14-4-6-17(18(9-14)30-2)25-10-12(7-19(25)26)20(27)24-13-3-5-16-15(8-13)21(28)23-11-22-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,24,27)(H,22,23,28)/t12-/m0/s1
InChIKeyWCFIRFODBVSJBO-LBPRGKRZSA-N
XLogP1.93
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9351557
(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 29130710
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55989975
(3S)-1-(2-methylpropyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
CID 136849640
(3S)-N-(3,4-dichlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394737

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide (CID 136869730) is (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ccc4nc[nH]c(=O)c4c3)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is WCFIRFODBVSJBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-29-14-4-6-17(18(9-14)30-2)25-10-12(7-19(25)26)20(27)24-13-3-5-16-15(8-13)21(28)23-11-22-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,24,27)(H,22,23,28)/t12-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 136869730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).