[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C36H40N6O3 — CID 70681361

About [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 70681361) has the molecular formula C36H40N6O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70681361
• Molecular Formula: C36H40N6O3
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.32
• IUPAC Name: [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12
• InChI: InChI=1S/C36H40N6O3/c1-24-17-26(18-29-22-38-40-34(24)29)20-33(32-19-25(9-12-37-32)23-41-13-5-2-6-14-41)45-36(44)42-15-10-27(11-16-42)30-21-28-7-3-4-8-31(28)39-35(30)43/h3-4,7-9,12,17-19,21-22,27,33H,2,5-6,10-11,13-16,20,23H2,1H3,(H,38,40)(H,39,43)
• InChIKey: NPXGBPQLUUMPJK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 70681361) is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12.

What is the InChIKey of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The InChIKey is NPXGBPQLUUMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O3/c1-24-17-26(18-29-22-38-40-34(24)29)20-33(32-19-25(9-12-37-32)23-41-13-5-2-6-14-41)45-36(44)42-15-10-27(11-16-42)30-21-28-7-3-4-8-31(28)39-35(30)43/h3-4,7-9,12,17-19,21-22,27,33H,2,5-6,10-11,13-16,20,23H2,1H3,(H,38,40)(H,39,43).

What are the key properties of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 604.76 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70681361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).