2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide

C32H32BrN7 — CID 139984351

IUPAC2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide
SMILESBr.N#Cc1cccnc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C32H31N7.BrH/c33-18-26-8-5-16-35-29(26)20-34-19-23-12-14-24(15-13-23)21-39(22-31-37-27-9-1-2-10-28(27)38-31)30-11-3-6-25-7-4-17-36-32(25)30;/h1-2,4-5,7-10,12-17,30,34H,3,6,11,19-22H2,(H,37,38);1H
InChIKeyBDRFQRJOZWBVLZ-UHFFFAOYSA-N
MW594.56 g/mol
LogP6.17
Rot. Bonds9

About 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide

2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide (PubChem CID 139984351) has the molecular formula C32H32BrN7 and a molecular weight of 594.56 g/mol. Its IUPAC name is 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide.

Molecular Properties

Compound Name2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide
PubChem CID139984351
Molecular FormulaC32H32BrN7
Molecular Weight594.56 g/mol
Exact Mass593.19
IUPAC Name2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide
SMILESBr.N#Cc1cccnc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C32H31N7.BrH/c33-18-26-8-5-16-35-29(26)20-34-19-23-12-14-24(15-13-23)21-39(22-31-37-27-9-1-2-10-28(27)38-31)30-11-3-6-25-7-4-17-36-32(25)30;/h1-2,4-5,7-10,12-17,30,34H,3,6,11,19-22H2,(H,37,38);1H
InChIKeyBDRFQRJOZWBVLZ-UHFFFAOYSA-N
XLogP6.17
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide?
The IUPAC name of 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide (CID 139984351) is 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide.
What is the SMILES notation for 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide?
The canonical SMILES for 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide is Br.N#Cc1cccnc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.
What is the InChIKey of 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide?
The InChIKey is BDRFQRJOZWBVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7.BrH/c33-18-26-8-5-16-35-29(26)20-34-19-23-12-14-24(15-13-23)21-39(22-31-37-27-9-1-2-10-28(27)38-31)30-11-3-6-25-7-4-17-36-32(25)30;/h1-2,4-5,7-10,12-17,30,34H,3,6,11,19-22H2,(H,37,38);1H.
What are the key properties of 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide?
2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide has a molecular weight of 594.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide is sourced from PubChem (CID 139984351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).