methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate

C25H30N2O4 — CID 77263105

IUPACmethyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)(c2ccccc2)CCC1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-31-24(29)22-18-25(30,19-8-4-2-5-9-19)13-12-21(22)23(28)27-16-14-26(15-17-27)20-10-6-3-7-11-20/h2-11,21-22,30H,12-18H2,1H3
InChIKeyMCVXPBLTXUQGBN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.81
Rot. Bonds4

About methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate

methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 77263105) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID77263105
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)(c2ccccc2)CCC1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-31-24(29)22-18-25(30,19-8-4-2-5-9-19)13-12-21(22)23(28)27-16-14-26(15-17-27)20-10-6-3-7-11-20/h2-11,21-22,30H,12-18H2,1H3
InChIKeyMCVXPBLTXUQGBN-UHFFFAOYSA-N
XLogP2.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
CID 87349237
(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
CID 87348158
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 123855703
[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 87348387
methyl 2-(4-anilinopiperidine-1-carbonyl)cyclopentane-1-carboxylate
CID 75473056
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate (CID 77263105) is methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate is COC(=O)C1CC(O)(c2ccccc2)CCC1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is MCVXPBLTXUQGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-31-24(29)22-18-25(30,19-8-4-2-5-9-19)13-12-21(22)23(28)27-16-14-26(15-17-27)20-10-6-3-7-11-20/h2-11,21-22,30H,12-18H2,1H3.
What are the key properties of methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate?
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 77263105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).