N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C31H34N6 — CID 59176389

About N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 59176389) has the molecular formula C31H34N6 and a molecular weight of 490.66 g/mol. Its IUPAC name is N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• PubChem CID: 59176389
• Molecular Formula: C31H34N6
• Molecular Weight: 490.66 g/mol
• Exact Mass: 490.28
• IUPAC Name: N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(Cc3ccccn3)c12)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C31H34N6/c32-16-4-6-20-36(29-14-7-9-23-10-8-18-35-30(23)29)22-27-31-26(15-19-34-27)25-12-1-2-13-28(25)37(31)21-24-11-3-5-17-33-24/h1-3,5,8,10-13,15,17-19,29H,4,6-7,9,14,16,20-22,32H2/t29-/m0/s1
• InChIKey: MSCRAFSZHJSLOE-LJAQVGFWSA-N
• XLogP: 5.65
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The IUPAC name of N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 59176389) is N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

What is the SMILES notation for N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The canonical SMILES for N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(Cc3ccccn3)c12)[C@H]1CCCc2cccnc21.

What is the InChIKey of N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

The InChIKey is MSCRAFSZHJSLOE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6/c32-16-4-6-20-36(29-14-7-9-23-10-8-18-35-30(23)29)22-27-31-26(15-19-34-27)25-12-1-2-13-28(25)37(31)21-24-11-3-5-17-33-24/h1-3,5,8,10-13,15,17-19,29H,4,6-7,9,14,16,20-22,32H2/t29-/m0/s1.

What are the key properties of N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?

N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 490.66 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 59176389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).