N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

C27H26BrN5O — CID 139988579

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 139988579) has the molecular formula C27H26BrN5O and a molecular weight of 516.44 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• PubChem CID: 139988579
• Molecular Formula: C27H26BrN5O
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.13
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• SMILES: Br.c1cnc2c(c1)CCCC2N(Cc1ccc(-c2cnco2)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H25N5O.BrH/c1-2-8-23-22(7-1)30-26(31-23)17-32(24-9-3-5-21-6-4-14-29-27(21)24)16-19-10-12-20(13-11-19)25-15-28-18-33-25;/h1-2,4,6-8,10-15,18,24H,3,5,9,16-17H2,(H,30,31);1H
• InChIKey: XVSOPPXLMHXCIL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 139988579) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.c1cnc2c(c1)CCCC2N(Cc1ccc(-c2cnco2)cc1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The InChIKey is XVSOPPXLMHXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O.BrH/c1-2-8-23-22(7-1)30-26(31-23)17-32(24-9-3-5-21-6-4-14-29-27(21)24)16-19-10-12-20(13-11-19)25-15-28-18-33-25;/h1-2,4,6-8,10-15,18,24H,3,5,9,16-17H2,(H,30,31);1H.

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 516.44 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 139988579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).