4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

C34H35N5O — CID 142941306

IUPAC4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccccc4)cc(C(=O)N4CCCC4CN4CCCCC4)c3c2)cc1
InChIInChI=1S/C34H35N5O/c35-22-25-11-13-27(14-12-25)28-15-16-32-30(20-28)31(21-33(37-32)36-23-26-8-3-1-4-9-26)34(40)39-19-7-10-29(39)24-38-17-5-2-6-18-38/h1,3-4,8-9,11-16,20-21,29H,2,5-7,10,17-19,23-24H2,(H,36,37)
InChIKeyQXNWJPZDERTZLI-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.48
Rot. Bonds7

About 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (PubChem CID 142941306) has the molecular formula C34H35N5O and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
PubChem CID142941306
Molecular FormulaC34H35N5O
Molecular Weight529.69 g/mol
Exact Mass529.28
IUPAC Name4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccccc4)cc(C(=O)N4CCCC4CN4CCCCC4)c3c2)cc1
InChIInChI=1S/C34H35N5O/c35-22-25-11-13-27(14-12-25)28-15-16-32-30(20-28)31(21-33(37-32)36-23-26-8-3-1-4-9-26)34(40)39-19-7-10-29(39)24-38-17-5-2-6-18-38/h1,3-4,8-9,11-16,20-21,29H,2,5-7,10,17-19,23-24H2,(H,36,37)
InChIKeyQXNWJPZDERTZLI-UHFFFAOYSA-N
XLogP6.48
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile 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

4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
CID 59727645
4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
CID 59727375
[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727654
4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
CID 59727300
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 59727529
[2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727663
[6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727286
4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile
CID 71101226
[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone
CID 71101268
[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727247
[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727268
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile
CID 59727282

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (CID 142941306) is 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(NCc4ccccc4)cc(C(=O)N4CCCC4CN4CCCCC4)c3c2)cc1.
What is the InChIKey of 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The InChIKey is QXNWJPZDERTZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O/c35-22-25-11-13-27(14-12-25)28-15-16-32-30(20-28)31(21-33(37-32)36-23-26-8-3-1-4-9-26)34(40)39-19-7-10-29(39)24-38-17-5-2-6-18-38/h1,3-4,8-9,11-16,20-21,29H,2,5-7,10,17-19,23-24H2,(H,36,37).
What are the key properties of 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile has a molecular weight of 529.69 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is sourced from PubChem (CID 142941306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).