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

C36H44N6O4 — CID 11498219

IUPAC[(2R)-1-(4-cyclohexylpiperazin-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(C3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H44N6O4/c1-24-19-25(20-28-23-37-39-33(24)28)21-32(35(44)41-17-15-40(16-18-41)29-8-3-2-4-9-29)46-36(45)42-13-11-26(12-14-42)30-22-27-7-5-6-10-31(27)38-34(30)43/h5-7,10,19-20,22-23,26,29,32H,2-4,8-9,11-18,21H2,1H3,(H,37,39)(H,38,43)/t32-/m1/s1
InChIKeyIMDZWNUQVIIKIH-JGCGQSQUSA-N
MW624.79 g/mol
LogP5.12
Rot. Bonds6

About [(2R)-1-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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 11498219) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is [(2R)-1-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID11498219
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name[(2R)-1-(4-cyclohexylpiperazin-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(C3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H44N6O4/c1-24-19-25(20-28-23-37-39-33(24)28)21-32(35(44)41-17-15-40(16-18-41)29-8-3-2-4-9-29)46-36(45)42-13-11-26(12-14-42)30-22-27-7-5-6-10-31(27)38-34(30)43/h5-7,10,19-20,22-23,26,29,32H,2-4,8-9,11-18,21H2,1H3,(H,37,39)(H,38,43)/t32-/m1/s1
InChIKeyIMDZWNUQVIIKIH-JGCGQSQUSA-N
XLogP5.12
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 11498219) is [(2R)-1-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-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(C3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of [(2R)-1-(4-cyclohexylpiperazin-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 IMDZWNUQVIIKIH-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-24-19-25(20-28-23-37-39-33(24)28)21-32(35(44)41-17-15-40(16-18-41)29-8-3-2-4-9-29)46-36(45)42-13-11-26(12-14-42)30-22-27-7-5-6-10-31(27)38-34(30)43/h5-7,10,19-20,22-23,26,29,32H,2-4,8-9,11-18,21H2,1H3,(H,37,39)(H,38,43)/t32-/m1/s1.
What are the key properties of [(2R)-1-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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 624.79 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyclohexylpiperazin-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 11498219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).