N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine

C30H32N4 — CID 145250438

About N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine

N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine (PubChem CID 145250438) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine
• PubChem CID: 145250438
• Molecular Formula: C30H32N4
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.26
• IUPAC Name: N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine
• SMILES: C=C/C=C(C)\C(=C/C)c1cnc(NC)c(C(=C)c2cc(/C(=C\C=C)c3cccnc3)c(C)[nH]2)c1
• InChI: InChI=1S/C30H32N4/c1-8-12-20(4)25(10-3)24-16-27(30(31-7)33-19-24)21(5)29-17-28(22(6)34-29)26(13-9-2)23-14-11-15-32-18-23/h8-19,34H,1-2,5H2,3-4,6-7H3,(H,31,33)/b20-12-,25-10+,26-13-
• InChIKey: QXCVBMGFCRCLIK-HLZQMEALSA-N
• XLogP: 7.37
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine?

The IUPAC name of N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine (CID 145250438) is N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine.

What is the SMILES notation for N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine?

The canonical SMILES for N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine is C=C/C=C(C)\C(=C/C)c1cnc(NC)c(C(=C)c2cc(/C(=C\C=C)c3cccnc3)c(C)[nH]2)c1.

What is the InChIKey of N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine?

The InChIKey is QXCVBMGFCRCLIK-HLZQMEALSA-N. The full InChI is InChI=1S/C30H32N4/c1-8-12-20(4)25(10-3)24-16-27(30(31-7)33-19-24)21(5)29-17-28(22(6)34-29)26(13-9-2)23-14-11-15-32-18-23/h8-19,34H,1-2,5H2,3-4,6-7H3,(H,31,33)/b20-12-,25-10+,26-13-.

What are the key properties of N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine?

N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine has a molecular weight of 448.61 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-[1-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]ethenyl]pyridin-2-amine is sourced from PubChem (CID 145250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).