N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C29H31N7 — CID 22018653

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018653) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018653
• Molecular Formula: C29H31N7
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.26
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCCC2N(Cc1ccc(CNCc2ccn[nH]2)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C29H31N7/c1-2-8-26-25(7-1)33-28(34-26)20-36(27-9-3-5-23-6-4-15-31-29(23)27)19-22-12-10-21(11-13-22)17-30-18-24-14-16-32-35-24/h1-2,4,6-8,10-16,27,30H,3,5,9,17-20H2,(H,32,35)(H,33,34)
• InChIKey: IUPRBGJOWULIND-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018653) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2N(Cc1ccc(CNCc2ccn[nH]2)cc1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is IUPRBGJOWULIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1-2-8-26-25(7-1)33-28(34-26)20-36(27-9-3-5-23-6-4-15-31-29(23)27)19-22-12-10-21(11-13-22)17-30-18-24-14-16-32-35-24/h1-2,4,6-8,10-16,27,30H,3,5,9,17-20H2,(H,32,35)(H,33,34).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 477.62 g/mol, XLogP of 5.05, 9 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)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).