N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C43H51ClN8O5 — CID 165051693

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 165051693) has the molecular formula C43H51ClN8O5 and a molecular weight of 795.39 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 165051693
• Molecular Formula: C43H51ClN8O5
• Molecular Weight: 795.39 g/mol
• Exact Mass: 794.37
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cccc(CC(=O)N(C)C7CCC(=O)CC7=O)c6)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C43H51ClN8O5/c1-45-37-12-11-35(27-36(37)44)57-34-9-6-31(7-10-34)46-43(56)38-13-15-41(48-47-38)52-18-16-29(17-19-52)28-50-20-22-51(23-21-50)32-5-3-4-30(24-32)25-42(55)49(2)39-14-8-33(53)26-40(39)54/h3-5,11-13,15,24,27,29,31,34,39H,6-10,14,16-23,25-26,28H2,2H3,(H,46,56)
• InChIKey: PTLRLOHZQFOCTB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 132.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.39
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 165051693) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cccc(CC(=O)N(C)C7CCC(=O)CC7=O)c6)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is PTLRLOHZQFOCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN8O5/c1-45-37-12-11-35(27-36(37)44)57-34-9-6-31(7-10-34)46-43(56)38-13-15-41(48-47-38)52-18-16-29(17-19-52)28-50-20-22-51(23-21-50)32-5-3-4-30(24-32)25-42(55)49(2)39-14-8-33(53)26-40(39)54/h3-5,11-13,15,24,27,29,31,34,39H,6-10,14,16-23,25-26,28H2,2H3,(H,46,56).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 795.39 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 165051693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).