N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

C29H28N4O4 — CID 135850115

IUPACN-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)CC2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-2-37-23-14-12-22(13-15-23)33-18-21(16-27(33)34)29(36)32(17-20-8-4-3-5-9-20)19-26-30-25-11-7-6-10-24(25)28(35)31-26/h3-15,21H,2,16-19H2,1H3,(H,30,31,35)
InChIKeyXMXZFVCIRJALLO-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.90
Rot. Bonds8

About N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 135850115) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID135850115
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)CC2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-2-37-23-14-12-22(13-15-23)33-18-21(16-27(33)34)29(36)32(17-20-8-4-3-5-9-20)19-26-30-25-11-7-6-10-24(25)28(35)31-26/h3-15,21H,2,16-19H2,1H3,(H,30,31,35)
InChIKeyXMXZFVCIRJALLO-UHFFFAOYSA-N
XLogP3.90
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136667053
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135875437
N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42905531
(3R)-1-benzyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 136793456
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738108
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
1-(4-acetylphenyl)-N-benzyl-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113188899
N-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135821274
N-ethyl-4-(2-oxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821098
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide (CID 135850115) is N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)CC2=O)cc1.
What is the InChIKey of N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XMXZFVCIRJALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-2-37-23-14-12-22(13-15-23)33-18-21(16-27(33)34)29(36)32(17-20-8-4-3-5-9-20)19-26-30-25-11-7-6-10-24(25)28(35)31-26/h3-15,21H,2,16-19H2,1H3,(H,30,31,35).
What are the key properties of N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 135850115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).