[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

C36H42ClN9O4 — CID 68609257

About [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 68609257) has the molecular formula C36H42ClN9O4 and a molecular weight of 700.24 g/mol. Its IUPAC name is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609257
• Molecular Formula: C36H42ClN9O4
• Molecular Weight: 700.24 g/mol
• Exact Mass: 699.30
• IUPAC Name: [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
• SMILES: CN1CCC(N2CCN(C(=O)C(Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ncc54)CC3)CC2)CC1
• InChI: InChI=1S/C36H42ClN9O4/c1-42-10-6-25(7-11-42)43-14-16-44(17-15-43)34(47)31(20-23-18-24-21-39-41-32(24)28(37)19-23)50-36(49)45-12-8-26(9-13-45)46-30-22-38-29-5-3-2-4-27(29)33(30)40-35(46)48/h2-5,18-19,21-22,25-26,31H,6-17,20H2,1H3,(H,39,41)(H,40,48)
• InChIKey: WHKVZMXSIIREEC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 135.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.24
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (CID 68609257) is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is CN1CCC(N2CCN(C(=O)C(Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ncc54)CC3)CC2)CC1.

What is the InChIKey of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

The InChIKey is WHKVZMXSIIREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN9O4/c1-42-10-6-25(7-11-42)43-14-16-44(17-15-43)34(47)31(20-23-18-24-21-39-41-32(24)28(37)19-23)50-36(49)45-12-8-26(9-13-45)46-30-22-38-29-5-3-2-4-27(29)33(30)40-35(46)48/h2-5,18-19,21-22,25-26,31H,6-17,20H2,1H3,(H,39,41)(H,40,48).

What are the key properties of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?

[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 700.24 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68609257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).