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

C21H26N2O4 — CID 52506416

IUPAC(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C21H26N2O4/c1-14-10-12-23(13-11-14)20(25)15-6-8-16(9-7-15)22-19(24)17-4-2-3-5-18(17)21(26)27/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,24)(H,26,27)/t17-,18-/m0/s1
InChIKeyCEGNRCGTELRSSE-ROUUACIJSA-N
MW370.45 g/mol
LogP3.16
Rot. Bonds4

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

(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 52506416) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID52506416
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C21H26N2O4/c1-14-10-12-23(13-11-14)20(25)15-6-8-16(9-7-15)22-19(24)17-4-2-3-5-18(17)21(26)27/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,24)(H,26,27)/t17-,18-/m0/s1
InChIKeyCEGNRCGTELRSSE-ROUUACIJSA-N
XLogP3.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
CID 47326206
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042
(1S,6S)-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6970208
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 52506416) is (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1CCN(C(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CEGNRCGTELRSSE-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-10-12-23(13-11-14)20(25)15-6-8-16(9-7-15)22-19(24)17-4-2-3-5-18(17)21(26)27/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,24)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 52506416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).