(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide

C26H29ClN4O3 — CID 136761525

IUPAC(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O
InChIInChI=1S/C26H29ClN4O3/c1-4-16(3)19-8-6-7-9-22(19)31-14-17(12-24(31)32)26(34)30(5-2)15-23-28-21-13-18(27)10-11-20(21)25(33)29-23/h6-11,13,16-17H,4-5,12,14-15H2,1-3H3,(H,28,29,33)/t16-,17-/m0/s1
InChIKeyOGKXTLUNCQQNFI-IRXDYDNUSA-N
MW481.00 g/mol
LogP4.49
Rot. Bonds7

About (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 136761525) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID136761525
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O
InChIInChI=1S/C26H29ClN4O3/c1-4-16(3)19-8-6-7-9-22(19)31-14-17(12-24(31)32)26(34)30(5-2)15-23-28-21-13-18(27)10-11-20(21)25(33)29-23/h6-11,13,16-17H,4-5,12,14-15H2,1-3H3,(H,28,29,33)/t16-,17-/m0/s1
InChIKeyOGKXTLUNCQQNFI-IRXDYDNUSA-N
XLogP4.49
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide 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

(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 135931573
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-naphthalen-2-ylsulfanylacetamide
CID 135579915
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
CID 135875186
(2,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908687
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7927985
1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78792687
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 135850115
3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119232628
2-benzoyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbenzamide
CID 135854786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide (CID 136761525) is (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide is CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O.
What is the InChIKey of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OGKXTLUNCQQNFI-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-4-16(3)19-8-6-7-9-22(19)31-14-17(12-24(31)32)26(34)30(5-2)15-23-28-21-13-18(27)10-11-20(21)25(33)29-23/h6-11,13,16-17H,4-5,12,14-15H2,1-3H3,(H,28,29,33)/t16-,17-/m0/s1.
What are the key properties of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136761525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).