[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C36H37FN6O4 — CID 11599872

IUPAC[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H37FN6O4/c1-23-18-24(19-27-22-38-40-33(23)27)20-32(35(45)42-16-14-41(15-17-42)29-8-6-28(37)7-9-29)47-36(46)43-12-10-25(11-13-43)30-21-26-4-2-3-5-31(26)39-34(30)44/h2-9,18-19,21-22,25,32H,10-17,20H2,1H3,(H,38,40)(H,39,44)/t32-/m1/s1
InChIKeyTYCNHYDMTQDAOT-JGCGQSQUSA-N
MW636.73 g/mol
LogP5.13
Rot. Bonds6

About [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 11599872) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID11599872
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC Name[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H37FN6O4/c1-23-18-24(19-27-22-38-40-33(23)27)20-32(35(45)42-16-14-41(15-17-42)29-8-6-28(37)7-9-29)47-36(46)43-12-10-25(11-13-43)30-21-26-4-2-3-5-31(26)39-34(30)44/h2-9,18-19,21-22,25,32H,10-17,20H2,1H3,(H,38,40)(H,39,44)/t32-/m1/s1
InChIKeyTYCNHYDMTQDAOT-JGCGQSQUSA-N
XLogP5.13
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 11599872) is [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2cn[nH]c12.
What is the InChIKey of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is TYCNHYDMTQDAOT-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-23-18-24(19-27-22-38-40-33(23)27)20-32(35(45)42-16-14-41(15-17-42)29-8-6-28(37)7-9-29)47-36(46)43-12-10-25(11-13-43)30-21-26-4-2-3-5-31(26)39-34(30)44/h2-9,18-19,21-22,25,32H,10-17,20H2,1H3,(H,38,40)(H,39,44)/t32-/m1/s1.
What are the key properties of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 636.73 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11599872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).