4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline

C33H38N6 — CID 145308688

About 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline

4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline (PubChem CID 145308688) has the molecular formula C33H38N6 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline
• PubChem CID: 145308688
• Molecular Formula: C33H38N6
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.32
• IUPAC Name: 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline
• SMILES: C=C/C(=C\C(=C/C)c1ccc(NC)c(Cc2nc3c(-c4ccccn4)cncc3[nH]2)c1)CNCC1CCCC1
• InChI: InChI=1S/C33H38N6/c1-4-23(19-35-20-24-10-6-7-11-24)16-25(5-2)26-13-14-29(34-3)27(17-26)18-32-38-31-22-36-21-28(33(31)39-32)30-12-8-9-15-37-30/h4-5,8-9,12-17,21-22,24,34-35H,1,6-7,10-11,18-20H2,2-3H3,(H,38,39)/b23-16+,25-5+
• InChIKey: CRSPODBMGKDUDS-QNLRCSMRSA-N
• XLogP: 6.95
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline?

The IUPAC name of 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline (CID 145308688) is 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline.

What is the SMILES notation for 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline?

The canonical SMILES for 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline is C=C/C(=C\C(=C/C)c1ccc(NC)c(Cc2nc3c(-c4ccccn4)cncc3[nH]2)c1)CNCC1CCCC1.

What is the InChIKey of 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline?

The InChIKey is CRSPODBMGKDUDS-QNLRCSMRSA-N. The full InChI is InChI=1S/C33H38N6/c1-4-23(19-35-20-24-10-6-7-11-24)16-25(5-2)26-13-14-29(34-3)27(17-26)18-32-38-31-22-36-21-28(33(31)39-32)30-12-8-9-15-37-30/h4-5,8-9,12-17,21-22,24,34-35H,1,6-7,10-11,18-20H2,2-3H3,(H,38,39)/b23-16+,25-5+.

What are the key properties of 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline?

4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline has a molecular weight of 518.71 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-2-[(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]aniline is sourced from PubChem (CID 145308688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).