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

C23H29NO3 — CID 70839754

IUPACcyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1CC=CC2CCN(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H29NO3/c25-22-21-18(14-15-24(22)16-17-8-3-1-4-9-17)10-7-13-20(21)23(26)27-19-11-5-2-6-12-19/h1,3-4,7-10,18-21H,2,5-6,11-16H2/t18?,20-,21?/m0/s1
InChIKeyBHLKGDJZXKAIGA-CKHPTIKVSA-N
MW367.49 g/mol
LogP4.10
Rot. Bonds4

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

cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 70839754) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Namecyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID70839754
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Namecyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1CC=CC2CCN(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H29NO3/c25-22-21-18(14-15-24(22)16-17-8-3-1-4-9-17)10-7-13-20(21)23(26)27-19-11-5-2-6-12-19/h1,3-4,7-10,18-21H,2,5-6,11-16H2/t18?,20-,21?/m0/s1
InChIKeyBHLKGDJZXKAIGA-CKHPTIKVSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-phenylprop-2-ynyl] (4aS,8R,8aS)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 53307028
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
2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 68572538
(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255548
[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 90989191
(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 70839743
(4aR,8R,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529031
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 89019563
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate
CID 143966206
[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 59529018

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 70839754) is cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is O=C(OC1CCCCC1)[C@H]1CC=CC2CCN(Cc3ccccc3)C(=O)C21.
What is the InChIKey of cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is BHLKGDJZXKAIGA-CKHPTIKVSA-N. The full InChI is InChI=1S/C23H29NO3/c25-22-21-18(14-15-24(22)16-17-8-3-1-4-9-17)10-7-13-20(21)23(26)27-19-11-5-2-6-12-19/h1,3-4,7-10,18-21H,2,5-6,11-16H2/t18?,20-,21?/m0/s1.
What are the key properties of cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 70839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).