N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C33H36N4 — CID 158132953

About N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 158132953) has the molecular formula C33H36N4 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 158132953
• Molecular Formula: C33H36N4
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.29
• IUPAC Name: N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: c1ccc(CNCCCCN(Cc2nccc3c2Cc2ccccc2-3)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C33H36N4/c1-2-10-25(11-3-1)23-34-18-6-7-21-37(32-16-8-13-26-14-9-19-36-33(26)32)24-31-30-22-27-12-4-5-15-28(27)29(30)17-20-35-31/h1-5,9-12,14-15,17,19-20,32,34H,6-8,13,16,18,21-24H2
• InChIKey: SAOYUCCSLNPTSB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The IUPAC name of N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 158132953) is N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

What is the SMILES notation for N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The canonical SMILES for N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is c1ccc(CNCCCCN(Cc2nccc3c2Cc2ccccc2-3)C2CCCc3cccnc32)cc1.

What is the InChIKey of N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The InChIKey is SAOYUCCSLNPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4/c1-2-10-25(11-3-1)23-34-18-6-7-21-37(32-16-8-13-26-14-9-19-36-33(26)32)24-31-30-22-27-12-4-5-15-28(27)29(30)17-20-35-31/h1-5,9-12,14-15,17,19-20,32,34H,6-8,13,16,18,21-24H2.

What are the key properties of N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 488.68 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N'-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 158132953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).