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

C27H27N7O — CID 11634094

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCc3nc4ccccc4[nH]3)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H27N7O/c1-34(22-13-4-7-17-8-6-14-28-25(17)22)16-24-32-21-12-5-9-18(26(21)33-24)27(35)29-15-23-30-19-10-2-3-11-20(19)31-23/h2-3,5-6,8-12,14,22H,4,7,13,15-16H2,1H3,(H,29,35)(H,30,31)(H,32,33)
InChIKeyCERJVXOPOOGYRC-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.27
Rot. Bonds6

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

N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 11634094) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID11634094
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCc3nc4ccccc4[nH]3)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H27N7O/c1-34(22-13-4-7-17-8-6-14-28-25(17)22)16-24-32-21-12-5-9-18(26(21)33-24)27(35)29-15-23-30-19-10-2-3-11-20(19)31-23/h2-3,5-6,8-12,14,22H,4,7,13,15-16H2,1H3,(H,29,35)(H,30,31)(H,32,33)
InChIKeyCERJVXOPOOGYRC-UHFFFAOYSA-N
XLogP4.27
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (CID 11634094) is N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is CN(Cc1nc2c(C(=O)NCc3nc4ccccc4[nH]3)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is CERJVXOPOOGYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-34(22-13-4-7-17-8-6-14-28-25(17)22)16-24-32-21-12-5-9-18(26(21)33-24)27(35)29-15-23-30-19-10-2-3-11-20(19)31-23/h2-3,5-6,8-12,14,22H,4,7,13,15-16H2,1H3,(H,29,35)(H,30,31)(H,32,33).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11634094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).