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

C32H42N6O — CID 70964934

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

N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 70964934) has the molecular formula C32H42N6O and a molecular weight of 526.73 g/mol. Its IUPAC name is N'-[[9-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• PubChem CID: 70964934
• Molecular Formula: C32H42N6O
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.34
• IUPAC Name: N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCOCC3)c12)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C32H42N6O/c33-14-3-4-18-37(30-12-5-8-25-9-6-15-35-31(25)30)24-28-32-27(13-16-34-28)26-10-1-2-11-29(26)38(32)19-7-17-36-20-22-39-23-21-36/h1-2,6,9-11,13,15-16,30H,3-5,7-8,12,14,17-24,33H2/t30-/m0/s1
• InChIKey: UGACBHFUYCKHGW-PMERELPUSA-N
• XLogP: 4.93
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[9-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 70964934) is N'-[[9-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCOCC3)c12)[C@H]1CCCc2cccnc21.

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

The InChIKey is UGACBHFUYCKHGW-PMERELPUSA-N. The full InChI is InChI=1S/C32H42N6O/c33-14-3-4-18-37(30-12-5-8-25-9-6-15-35-31(25)30)24-28-32-27(13-16-34-28)26-10-1-2-11-29(26)38(32)19-7-17-36-20-22-39-23-21-36/h1-2,6,9-11,13,15-16,30H,3-5,7-8,12,14,17-24,33H2/t30-/m0/s1.

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

N'-[[9-(3-morpholin-4-ylpropyl)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 526.73 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[9-(3-morpholin-4-ylpropyl)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 70964934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).