N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine

C40H54N4O4 — CID 142201401

About N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine

N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine (PubChem CID 142201401) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine.

Molecular Properties

• Compound Name: N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine
• PubChem CID: 142201401
• Molecular Formula: C40H54N4O4
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.41
• IUPAC Name: N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine
• SMILES: CCCN(CCCCCNc1ccnc(-c2cc(OC)c(OC)c(OC)c2)c1)CC1=CC(c2cc(OC)c(C)c(C3CCC3)c2)NC=C1
• InChI: InChI=1S/C40H54N4O4/c1-7-19-44(27-29-14-17-42-35(21-29)31-22-34(30-12-11-13-30)28(2)37(23-31)45-3)20-10-8-9-16-41-33-15-18-43-36(26-33)32-24-38(46-4)40(48-6)39(25-32)47-5/h14-15,17-18,21-26,30,35,42H,7-13,16,19-20,27H2,1-6H3,(H,41,43)
• InChIKey: LLVZMOXIOIGTKM-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 77.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine?

The IUPAC name of N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine (CID 142201401) is N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine.

What is the SMILES notation for N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine?

The canonical SMILES for N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine is CCCN(CCCCCNc1ccnc(-c2cc(OC)c(OC)c(OC)c2)c1)CC1=CC(c2cc(OC)c(C)c(C3CCC3)c2)NC=C1.

What is the InChIKey of N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine?

The InChIKey is LLVZMOXIOIGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-7-19-44(27-29-14-17-42-35(21-29)31-22-34(30-12-11-13-30)28(2)37(23-31)45-3)20-10-8-9-16-41-33-15-18-43-36(26-33)32-24-38(46-4)40(48-6)39(25-32)47-5/h14-15,17-18,21-26,30,35,42H,7-13,16,19-20,27H2,1-6H3,(H,41,43).

What are the key properties of N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine?

N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine has a molecular weight of 654.90 g/mol, XLogP of 8.44, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N'-propyl-N-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]pentane-1,5-diamine is sourced from PubChem (CID 142201401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).