[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate

C31H35N5O2 — CID 57437126

About [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate

[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate (PubChem CID 57437126) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate
• PubChem CID: 57437126
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CNC2CC2)c1
• InChI: InChI=1S/C31H35N5O2/c1-21(37)38-20-22-11-12-24(25(16-22)17-33-26-13-14-26)18-36(19-30-34-27-8-2-3-9-28(27)35-30)29-10-4-6-23-7-5-15-32-31(23)29/h2-3,5,7-9,11-12,15-16,26,29,33H,4,6,10,13-14,17-20H2,1H3,(H,34,35)
• InChIKey: BKNYTRICXUORNQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate?

The IUPAC name of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate (CID 57437126) is [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate.

What is the SMILES notation for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate?

The canonical SMILES for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CNC2CC2)c1.

What is the InChIKey of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate?

The InChIKey is BKNYTRICXUORNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21(37)38-20-22-11-12-24(25(16-22)17-33-26-13-14-26)18-36(19-30-34-27-8-2-3-9-28(27)35-30)29-10-4-6-23-7-5-15-32-31(23)29/h2-3,5,7-9,11-12,15-16,26,29,33H,4,6,10,13-14,17-20H2,1H3,(H,34,35).

What are the key properties of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate?

[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate has a molecular weight of 509.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(cyclopropylamino)methyl]phenyl]methyl acetate is sourced from PubChem (CID 57437126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).