N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide

C30H39ClN6O2 — CID 176554176

About N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide

N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176554176) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176554176
• Molecular Formula: C30H39ClN6O2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(CNC2CCC(NC(=O)c3ccc(N4CCC(CCCCCC=O)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C30H39ClN6O2/c31-27-19-23(6-7-24(27)20-32)21-33-25-8-10-26(11-9-25)34-30(39)28-12-13-29(36-35-28)37-16-14-22(15-17-37)5-3-1-2-4-18-38/h6-7,12-13,18-19,22,25-26,33H,1-5,8-11,14-17,21H2,(H,34,39)
• InChIKey: GNVKLPWYAYOBLD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide (CID 176554176) is N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(CNC2CCC(NC(=O)c3ccc(N4CCC(CCCCCC=O)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is GNVKLPWYAYOBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c31-27-19-23(6-7-24(27)20-32)21-33-25-8-10-26(11-9-25)34-30(39)28-12-13-29(36-35-28)37-16-14-22(15-17-37)5-3-1-2-4-18-38/h6-7,12-13,18-19,22,25-26,33H,1-5,8-11,14-17,21H2,(H,34,39).

What are the key properties of N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 551.14 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chloro-4-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176554176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).