(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H27N3O4 — CID 981989

IUPAC(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-23(19-10-4-5-11-20(19)25(31)32)26-22-13-7-6-12-21(22)24(30)28-16-14-27(15-17-28)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,26,29)(H,31,32)/t19-,20-/m0/s1
InChIKeyFPTQRJBKCMEAEU-PMACEKPBSA-N
MW433.51 g/mol
LogP3.25
Rot. Bonds5

About (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 981989) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID981989
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-23(19-10-4-5-11-20(19)25(31)32)26-22-13-7-6-12-21(22)24(30)28-16-14-27(15-17-28)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,26,29)(H,31,32)/t19-,20-/m0/s1
InChIKeyFPTQRJBKCMEAEU-PMACEKPBSA-N
XLogP3.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
(1R,6S)-6-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982011
(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6553014
(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982024
6-[[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 24825183
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 2988050
trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981916
4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 150581610
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(2S)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 27151651

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 981989) is (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FPTQRJBKCMEAEU-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-23(19-10-4-5-11-20(19)25(31)32)26-22-13-7-6-12-21(22)24(30)28-16-14-27(15-17-28)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,26,29)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 981989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).