4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride

C32H31ClN6O3 — CID 159102997

IUPAC4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride
SMILESCCO[C@H]1CCN(c2cc(C)nc3cc(NC(=O)c4ccc(C#N)cc4)ccc23)C1.Cl.N#Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H24N4O2.C8H6N2O.ClH/c1-3-30-20-10-11-28(15-20)23-12-16(2)26-22-13-19(8-9-21(22)23)27-24(29)18-6-4-17(14-25)5-7-18;9-5-6-1-3-7(4-2-6)8(10)11;/h4-9,12-13,20H,3,10-11,15H2,1-2H3,(H,27,29);1-4H,(H2,10,11);1H/t20-;;/m0../s1
InChIKeyDJSHGPFYBCMMDH-FJSYBICCSA-N
MW583.09 g/mol
LogP5.36
Rot. Bonds6

About 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride

4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride (PubChem CID 159102997) has the molecular formula C32H31ClN6O3 and a molecular weight of 583.09 g/mol. Its IUPAC name is 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride
PubChem CID159102997
Molecular FormulaC32H31ClN6O3
Molecular Weight583.09 g/mol
Exact Mass582.21
IUPAC Name4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride
SMILESCCO[C@H]1CCN(c2cc(C)nc3cc(NC(=O)c4ccc(C#N)cc4)ccc23)C1.Cl.N#Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H24N4O2.C8H6N2O.ClH/c1-3-30-20-10-11-28(15-20)23-12-16(2)26-22-13-19(8-9-21(22)23)27-24(29)18-6-4-17(14-25)5-7-18;9-5-6-1-3-7(4-2-6)8(10)11;/h4-9,12-13,20H,3,10-11,15H2,1-2H3,(H,27,29);1-4H,(H2,10,11);1H/t20-;;/m0../s1
InChIKeyDJSHGPFYBCMMDH-FJSYBICCSA-N
XLogP5.36
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]benzamide
CID 23433948
4-cyano-N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide
CID 23433970
4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 69288068
4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 22641379
4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 22641344
4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 10177357
N-(9-amino-7-ethoxyacridin-3-yl)-4-cyanobenzamide
CID 132503348
4-[[4-(3-methoxypyrrolidin-1-yl)-2,6-dimethylquinolin-7-yl]methoxy]benzonitrile
CID 22054501
4-[[(2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)amino]methyl]benzonitrile
CID 23433967
N-(2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)pyridine-3-carboxamide
CID 10149873
4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
CID 22641484
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride?
The IUPAC name of 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride (CID 159102997) is 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride?
The canonical SMILES for 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride is CCO[C@H]1CCN(c2cc(C)nc3cc(NC(=O)c4ccc(C#N)cc4)ccc23)C1.Cl.N#Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride?
The InChIKey is DJSHGPFYBCMMDH-FJSYBICCSA-N. The full InChI is InChI=1S/C24H24N4O2.C8H6N2O.ClH/c1-3-30-20-10-11-28(15-20)23-12-16(2)26-22-13-19(8-9-21(22)23)27-24(29)18-6-4-17(14-25)5-7-18;9-5-6-1-3-7(4-2-6)8(10)11;/h4-9,12-13,20H,3,10-11,15H2,1-2H3,(H,27,29);1-4H,(H2,10,11);1H/t20-;;/m0../s1.
What are the key properties of 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride?
4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride has a molecular weight of 583.09 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzamide;4-cyano-N-[4-[(3S)-3-ethoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 159102997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).