(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

C16H23NO3 — CID 59529046

IUPAC(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C16H23NO3/c18-15-14-11(5-4-8-13(14)16(19)20)9-10-17(15)12-6-2-1-3-7-12/h4-5,11-14H,1-3,6-10H2,(H,19,20)/t11-,13-,14+/m1/s1
InChIKeyFRUSERMQRBBPRT-BNOWGMLFSA-N
MW277.36 g/mol
LogP2.44
Rot. Bonds2

About (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (PubChem CID 59529046) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
PubChem CID59529046
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C16H23NO3/c18-15-14-11(5-4-8-13(14)16(19)20)9-10-17(15)12-6-2-1-3-7-12/h4-5,11-14H,1-3,6-10H2,(H,19,20)/t11-,13-,14+/m1/s1
InChIKeyFRUSERMQRBBPRT-BNOWGMLFSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The IUPAC name of (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (CID 59529046) is (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is O=C(O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The InChIKey is FRUSERMQRBBPRT-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15-14-11(5-4-8-13(14)16(19)20)9-10-17(15)12-6-2-1-3-7-12/h4-5,11-14H,1-3,6-10H2,(H,19,20)/t11-,13-,14+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
(4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 59529046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).