6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide

C49H55ClN10O4 — CID 176986149

About 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide

6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide (PubChem CID 176986149) has the molecular formula C49H55ClN10O4 and a molecular weight of 883.50 g/mol. Its IUPAC name is 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 176986149
• Molecular Formula: C49H55ClN10O4
• Molecular Weight: 883.50 g/mol
• Exact Mass: 882.41
• IUPAC Name: 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(C5CC5)ncc34)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(OC6=CC(Cl)=C(C#N)CC6)CC5)nn4)CC3)CC2)C1
• InChI: InChI=1S/C49H55ClN10O4/c1-30(61)59-24-19-45-41(29-59)47(39-4-2-3-33-25-44(31-5-6-31)52-28-40(33)39)56-60(45)36-17-22-58(23-18-36)49(63)32-15-20-57(21-16-32)46-14-13-43(54-55-46)48(62)53-35-8-11-37(12-9-35)64-38-10-7-34(27-51)42(50)26-38/h2-4,13-14,25-26,28,31-32,35-37H,5-12,15-24,29H2,1H3,(H,53,62)
• InChIKey: BWJXMOPSWQFQII-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 162.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.50
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide (CID 176986149) is 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide is CC(=O)N1CCc2c(c(-c3cccc4cc(C5CC5)ncc34)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(OC6=CC(Cl)=C(C#N)CC6)CC5)nn4)CC3)CC2)C1.

What is the InChIKey of 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The InChIKey is BWJXMOPSWQFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClN10O4/c1-30(61)59-24-19-45-41(29-59)47(39-4-2-3-33-25-44(31-5-6-31)52-28-40(33)39)56-60(45)36-17-22-58(23-18-36)49(63)32-15-20-57(21-16-32)46-14-13-43(54-55-46)48(62)53-35-8-11-37(12-9-35)64-38-10-7-34(27-51)42(50)26-38/h2-4,13-14,25-26,28,31-32,35-37H,5-12,15-24,29H2,1H3,(H,53,62).

What are the key properties of 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide?

6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide has a molecular weight of 883.50 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[5-acetyl-3-(3-cyclopropylisoquinolin-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanocyclohexa-1,3-dien-1-yl)oxycyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 176986149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).