5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate

C52H58N4O7 — CID 157214542

IUPAC5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
SMILESCO.COC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N2O3.C25H26N2O3.CH4O/c1-17-14-23(21-4-3-5-21)24(26(30)31-2)15-22(17)25(29)28-12-10-20(11-13-28)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3;5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H,1H3
InChIKeyASGOKOAKMFXSLF-UHFFFAOYSA-N
MW851.06 g/mol
LogP9.40
Rot. Bonds8

About 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate (PubChem CID 157214542) has the molecular formula C52H58N4O7 and a molecular weight of 851.06 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
PubChem CID157214542
Molecular FormulaC52H58N4O7
Molecular Weight851.06 g/mol
Exact Mass850.43
IUPAC Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
SMILESCO.COC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N2O3.C25H26N2O3.CH4O/c1-17-14-23(21-4-3-5-21)24(26(30)31-2)15-22(17)25(29)28-12-10-20(11-13-28)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3;5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H,1H3
InChIKeyASGOKOAKMFXSLF-UHFFFAOYSA-N
XLogP9.40
TPSA172.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate?
The IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate (CID 157214542) is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate.
What is the SMILES notation for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate?
The canonical SMILES for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate is CO.COC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate?
The InChIKey is ASGOKOAKMFXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3.C25H26N2O3.CH4O/c1-17-14-23(21-4-3-5-21)24(26(30)31-2)15-22(17)25(29)28-12-10-20(11-13-28)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3;5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H,1H3.
What are the key properties of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate?
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate has a molecular weight of 851.06 g/mol, XLogP of 9.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate is sourced from PubChem (CID 157214542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).