N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide

C49H47ClN8O3 — CID 177132221

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 177132221) has the molecular formula C49H47ClN8O3 and a molecular weight of 831.42 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 177132221
• Molecular Formula: C49H47ClN8O3
• Molecular Weight: 831.42 g/mol
• Exact Mass: 830.35
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: CN1C(=O)CCc2cc(-c3cccc4cc(-c5ccc(CCC6CCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)CC6)nc5)ncc34)ccc21
• InChI: InChI=1S/C49H47ClN8O3/c1-57-46-18-8-33(25-34(46)9-20-48(57)59)41-4-2-3-32-26-45(53-30-42(32)41)36-6-11-37(52-29-36)10-5-31-21-23-58(24-22-31)47-19-17-44(55-56-47)49(60)54-38-12-15-39(16-13-38)61-40-14-7-35(28-51)43(50)27-40/h2-4,6-8,11,14,17-19,25-27,29-31,38-39H,5,9-10,12-13,15-16,20-24H2,1H3,(H,54,60)
• InChIKey: RABQQRYURHTCEI-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 137.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.42
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 177132221) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide is CN1C(=O)CCc2cc(-c3cccc4cc(-c5ccc(CCC6CCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)CC6)nc5)ncc34)ccc21.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is RABQQRYURHTCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClN8O3/c1-57-46-18-8-33(25-34(46)9-20-48(57)59)41-4-2-3-32-26-45(53-30-42(32)41)36-6-11-37(52-29-36)10-5-31-21-23-58(24-22-31)47-19-17-44(55-56-47)49(60)54-38-12-15-39(16-13-38)61-40-14-7-35(28-51)43(50)27-40/h2-4,6-8,11,14,17-19,25-27,29-31,38-39H,5,9-10,12-13,15-16,20-24H2,1H3,(H,54,60).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 831.42 g/mol, XLogP of 9.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)isoquinolin-3-yl]-2-pyridinyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 177132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).