1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide

C26H25ClN6O3 — CID 163296059

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide (PubChem CID 163296059) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 163296059
• Molecular Formula: C26H25ClN6O3
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCc4ccc5cnccc5c4)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C26H25ClN6O3/c1-36-24-11-20(21(27)15-29-24)22-12-23(32-31-22)26(35)33-8-5-17(6-9-33)25(34)30-13-16-2-3-19-14-28-7-4-18(19)10-16/h2-4,7,10-12,14-15,17H,5-6,8-9,13H2,1H3,(H,30,34)(H,31,32)
• InChIKey: BNHRHDYWQUOVKG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide (CID 163296059) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCc4ccc5cnccc5c4)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide?

The InChIKey is BNHRHDYWQUOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-36-24-11-20(21(27)15-29-24)22-12-23(32-31-22)26(35)33-8-5-17(6-9-33)25(34)30-13-16-2-3-19-14-28-7-4-18(19)10-16/h2-4,7,10-12,14-15,17H,5-6,8-9,13H2,1H3,(H,30,34)(H,31,32).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(isoquinolin-6-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 163296059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).