N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide

C31H30N6O — CID 10185485

IUPACN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C31H30N6O/c38-31(27-11-3-4-17-32-27)34-19-22-13-15-23(16-14-22)20-37(21-29-35-25-9-1-2-10-26(25)36-29)28-12-5-7-24-8-6-18-33-30(24)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36)
InChIKeyAZNHTGDMBGMJKB-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.36
Rot. Bonds8

About N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 10185485) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide
PubChem CID10185485
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C31H30N6O/c38-31(27-11-3-4-17-32-27)34-19-22-13-15-23(16-14-22)20-37(21-29-35-25-9-1-2-10-26(25)36-29)28-12-5-7-24-8-6-18-33-30(24)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36)
InChIKeyAZNHTGDMBGMJKB-UHFFFAOYSA-N
XLogP5.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide (CID 10185485) is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide is O=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1.
What is the InChIKey of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is AZNHTGDMBGMJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c38-31(27-11-3-4-17-32-27)34-19-22-13-15-23(16-14-22)20-37(21-29-35-25-9-1-2-10-26(25)36-29)28-12-5-7-24-8-6-18-33-30(24)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36).
What are the key properties of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide?
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 10185485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).