(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H24N2O4 — CID 7372088

IUPAC(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C24H24N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m1/s1
InChIKeyAWOAFAXLVFCJHV-UXHICEINSA-N
MW404.47 g/mol
LogP3.89
Rot. Bonds4

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

(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7372088) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7372088
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C24H24N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m1/s1
InChIKeyAWOAFAXLVFCJHV-UXHICEINSA-N
XLogP3.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.89
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,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7372087
trans-(1S,2S)-2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7366932
(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 1225798
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-2-phenoxybenzamide
CID 22405231
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119310553

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7372088) is (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AWOAFAXLVFCJHV-UXHICEINSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7372088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).