cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate

C25H33NO3 — CID 143966206

IUPACcyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate
SMILESC[C@@]12C=CC[C@H](C(=O)OC3CCCCC3)C1C(=O)N(CCc1ccccc1)CC2
InChIInChI=1S/C25H33NO3/c1-25-15-8-13-21(24(28)29-20-11-6-3-7-12-20)22(25)23(27)26(18-16-25)17-14-19-9-4-2-5-10-19/h2,4-5,8-10,15,20-22H,3,6-7,11-14,16-18H2,1H3/t21-,22?,25-/m0/s1
InChIKeyLQPGNINVZOPCRH-KOVVYZNRSA-N
MW395.54 g/mol
LogP4.54
Rot. Bonds5

About cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate

cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate (PubChem CID 143966206) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate
PubChem CID143966206
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Namecyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate
SMILESC[C@@]12C=CC[C@H](C(=O)OC3CCCCC3)C1C(=O)N(CCc1ccccc1)CC2
InChIInChI=1S/C25H33NO3/c1-25-15-8-13-21(24(28)29-20-11-6-3-7-12-20)22(25)23(27)26(18-16-25)17-14-19-9-4-2-5-10-19/h2,4-5,8-10,15,20-22H,3,6-7,11-14,16-18H2,1H3/t21-,22?,25-/m0/s1
InChIKeyLQPGNINVZOPCRH-KOVVYZNRSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate?
The IUPAC name of cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate (CID 143966206) is cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate.
What is the SMILES notation for cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate?
The canonical SMILES for cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate is C[C@@]12C=CC[C@H](C(=O)OC3CCCCC3)C1C(=O)N(CCc1ccccc1)CC2.
What is the InChIKey of cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate?
The InChIKey is LQPGNINVZOPCRH-KOVVYZNRSA-N. The full InChI is InChI=1S/C25H33NO3/c1-25-15-8-13-21(24(28)29-20-11-6-3-7-12-20)22(25)23(27)26(18-16-25)17-14-19-9-4-2-5-10-19/h2,4-5,8-10,15,20-22H,3,6-7,11-14,16-18H2,1H3/t21-,22?,25-/m0/s1.
What are the key properties of cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate?
cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4aR,8S)-4a-methyl-1-oxo-2-(2-phenylethyl)-4,7,8,8a-tetrahydro-3H-isoquinoline-8-carboxylate is sourced from PubChem (CID 143966206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).