(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

C22H26ClNO3 — CID 75103726

IUPAC(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21
InChIInChI=1S/C22H26ClNO3/c23-16-7-5-10-18(14-16)27-22(26)19-11-4-6-15-12-13-24(21(25)20(15)19)17-8-2-1-3-9-17/h4-7,10,14-15,17,19-20H,1-3,8-9,11-13H2
InChIKeyYFMXWLZYULKULE-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.62
Rot. Bonds3

About (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 75103726) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID75103726
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21
InChIInChI=1S/C22H26ClNO3/c23-16-7-5-10-18(14-16)27-22(26)19-11-4-6-15-12-13-24(21(25)20(15)19)17-8-2-1-3-9-17/h4-7,10,14-15,17,19-20H,1-3,8-9,11-13H2
InChIKeyYFMXWLZYULKULE-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 45254339
cyclohexyl (8S)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839815
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 89019563
(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255739
[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 59529018
2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 91609770
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 90989191
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(3-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777150
bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91738558

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 75103726) is (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is O=C(Oc1cccc(Cl)c1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21.
What is the InChIKey of (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is YFMXWLZYULKULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c23-16-7-5-10-18(14-16)27-22(26)19-11-4-6-15-12-13-24(21(25)20(15)19)17-8-2-1-3-9-17/h4-7,10,14-15,17,19-20H,1-3,8-9,11-13H2.
What are the key properties of (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 75103726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).