(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C28H33N3O4 — CID 982024

IUPAC(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C28H33N3O4/c1-19(2)20-11-13-21(14-12-20)30-15-17-31(18-16-30)27(33)24-9-5-6-10-25(24)29-26(32)22-7-3-4-8-23(22)28(34)35/h3-6,9-14,19,22-23H,7-8,15-18H2,1-2H3,(H,29,32)(H,34,35)/t22-,23+/m0/s1
InChIKeyDWTOCLBWWMVAPJ-XZOQPEGZSA-N
MW475.59 g/mol
LogP4.38
Rot. Bonds6

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

(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 982024) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID982024
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C28H33N3O4/c1-19(2)20-11-13-21(14-12-20)30-15-17-31(18-16-30)27(33)24-9-5-6-10-25(24)29-26(32)22-7-3-4-8-23(22)28(34)35/h3-6,9-14,19,22-23H,7-8,15-18H2,1-2H3,(H,29,32)(H,34,35)/t22-,23+/m0/s1
InChIKeyDWTOCLBWWMVAPJ-XZOQPEGZSA-N
XLogP4.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(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
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
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
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(2-chlorophenyl)-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076207
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 982024) is (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)CC2)cc1.
What is the InChIKey of (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DWTOCLBWWMVAPJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19(2)20-11-13-21(14-12-20)30-15-17-31(18-16-30)27(33)24-9-5-6-10-25(24)29-26(32)22-7-3-4-8-23(22)28(34)35/h3-6,9-14,19,22-23H,7-8,15-18H2,1-2H3,(H,29,32)(H,34,35)/t22-,23+/m0/s1.
What are the key properties of (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 982024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).