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

C31H34N6 — CID 59176391

About N'-[[9-(pyridin-4-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-4-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 59176391) has the molecular formula C31H34N6 and a molecular weight of 490.66 g/mol. Its IUPAC name is N'-[[9-(pyridin-4-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-4-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• PubChem CID: 59176391
• Molecular Formula: C31H34N6
• Molecular Weight: 490.66 g/mol
• Exact Mass: 490.28
• IUPAC Name: N'-[[9-(pyridin-4-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(Cc3ccncc3)c12)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C31H34N6/c32-15-3-4-20-36(29-11-5-7-24-8-6-16-35-30(24)29)22-27-31-26(14-19-34-27)25-9-1-2-10-28(25)37(31)21-23-12-17-33-18-13-23/h1-2,6,8-10,12-14,16-19,29H,3-5,7,11,15,20-22,32H2/t29-/m0/s1
• InChIKey: MWFBWKCYDSLOFC-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-4-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-4-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 59176391) is N'-[[9-(pyridin-4-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-4-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-4-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(Cc3ccncc3)c12)[C@H]1CCCc2cccnc21.

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

What are the key properties of N'-[[9-(pyridin-4-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-4-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-4-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 59176391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).