N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

C33H38N4O3 — CID 56640420

About N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 56640420) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 56640420
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: COc1cc(-c2nc(CNCCCN(C)C)cc3c4ccccc4n(Cc4ccccc4)c23)cc(OC)c1OC
• InChI: InChI=1S/C33H38N4O3/c1-36(2)17-11-16-34-21-25-20-27-26-14-9-10-15-28(26)37(22-23-12-7-6-8-13-23)32(27)31(35-25)24-18-29(38-3)33(40-5)30(19-24)39-4/h6-10,12-15,18-20,34H,11,16-17,21-22H2,1-5H3
• InChIKey: KKSVOCLUJJBBLW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 60.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.97
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-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 56640420) is N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is COc1cc(-c2nc(CNCCCN(C)C)cc3c4ccccc4n(Cc4ccccc4)c23)cc(OC)c1OC.

What is the InChIKey of N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is KKSVOCLUJJBBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-36(2)17-11-16-34-21-25-20-27-26-14-9-10-15-28(26)37(22-23-12-7-6-8-13-23)32(27)31(35-25)24-18-29(38-3)33(40-5)30(19-24)39-4/h6-10,12-15,18-20,34H,11,16-17,21-22H2,1-5H3.

What are the key properties of N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?

N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 538.69 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-benzyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 56640420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).