(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C17H18N4O4 — CID 9351324

IUPAC(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)c(OC)c1
InChIInChI=1S/C17H18N4O4/c1-24-13-3-4-14(15(10-13)25-2)21-11-12(9-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,10,12H,7-9,11H2,1-2H3/t12-/m0/s1
InChIKeyAKYOUFUJDHLQKY-LBPRGKRZSA-N
MW342.36 g/mol
LogP0.93
Rot. Bonds6

About (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9351324) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9351324
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)c(OC)c1
InChIInChI=1S/C17H18N4O4/c1-24-13-3-4-14(15(10-13)25-2)21-11-12(9-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,10,12H,7-9,11H2,1-2H3/t12-/m0/s1
InChIKeyAKYOUFUJDHLQKY-LBPRGKRZSA-N
XLogP0.93
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-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

(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
3-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 120686530
1-(2,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 75870162
(3R)-N-benzyl-1-(2,4-dimethoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 9351346
(3R)-1-(2,5-dimethoxyphenyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 9396041
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
1-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51149994
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 125122854
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9351324) is (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AKYOUFUJDHLQKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-24-13-3-4-14(15(10-13)25-2)21-11-12(9-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,10,12H,7-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9351324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).