N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine

C34H40N4 — CID 142333224

About N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine

N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine (PubChem CID 142333224) has the molecular formula C34H40N4 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine
• PubChem CID: 142333224
• Molecular Formula: C34H40N4
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.33
• IUPAC Name: N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine
• SMILES: C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(NC(=C)C3CC3)c2)ccc1C)C(=C)N1CCCC1
• InChI: InChI=1S/C34H40N4/c1-8-32(16-12-23(2)28(7)38-17-9-10-18-38)36-26(5)25(4)34-20-30(13-11-24(34)3)31-19-33(22-35-21-31)37-27(6)29-14-15-29/h8,11-13,16,19-22,29,36-37H,2,4-7,9-10,14-15,17-18H2,1,3H3/b16-12-,32-8+
• InChIKey: RDXAQZLLRAKKRX-WMNSQHRWSA-N
• XLogP: 8.13
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine?

The IUPAC name of N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine (CID 142333224) is N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine is C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(NC(=C)C3CC3)c2)ccc1C)C(=C)N1CCCC1.

What is the InChIKey of N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine?

The InChIKey is RDXAQZLLRAKKRX-WMNSQHRWSA-N. The full InChI is InChI=1S/C34H40N4/c1-8-32(16-12-23(2)28(7)38-17-9-10-18-38)36-26(5)25(4)34-20-30(13-11-24(34)3)31-19-33(22-35-21-31)37-27(6)29-14-15-29/h8,11-13,16,19-22,29,36-37H,2,4-7,9-10,14-15,17-18H2,1,3H3/b16-12-,32-8+.

What are the key properties of N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine?

N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine has a molecular weight of 504.72 g/mol, XLogP of 8.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine is sourced from PubChem (CID 142333224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).