N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine

C42H40N6O2 — CID 141373733

About N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine

N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine (PubChem CID 141373733) has the molecular formula C42H40N6O2 and a molecular weight of 660.82 g/mol. Its IUPAC name is N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
• PubChem CID: 141373733
• Molecular Formula: C42H40N6O2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.32
• IUPAC Name: N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
• SMILES: COc1ccc(-c2nc(CN(CCCCN)Cc3cc4c([nH]c5ccccc54)c(-c4ccc(OC)cc4)n3)cc3c2[nH]c2ccccc23)cc1
• InChI: InChI=1S/C42H40N6O2/c1-49-31-17-13-27(14-18-31)39-41-35(33-9-3-5-11-37(33)46-41)23-29(44-39)25-48(22-8-7-21-43)26-30-24-36-34-10-4-6-12-38(34)47-42(36)40(45-30)28-15-19-32(50-2)20-16-28/h3-6,9-20,23-24,46-47H,7-8,21-22,25-26,43H2,1-2H3
• InChIKey: GKBAMPOAHVFWMS-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 105.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
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',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?

The IUPAC name of N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine (CID 141373733) is N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine.

What is the SMILES notation for N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?

The canonical SMILES for N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine is COc1ccc(-c2nc(CN(CCCCN)Cc3cc4c([nH]c5ccccc54)c(-c4ccc(OC)cc4)n3)cc3c2[nH]c2ccccc23)cc1.

What is the InChIKey of N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?

The InChIKey is GKBAMPOAHVFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O2/c1-49-31-17-13-27(14-18-31)39-41-35(33-9-3-5-11-37(33)46-41)23-29(44-39)25-48(22-8-7-21-43)26-30-24-36-34-10-4-6-12-38(34)47-42(36)40(45-30)28-15-19-32(50-2)20-16-28/h3-6,9-20,23-24,46-47H,7-8,21-22,25-26,43H2,1-2H3.

What are the key properties of N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?

N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine has a molecular weight of 660.82 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 141373733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).