(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol

C22H39NO2 — CID 10665498

IUPAC(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
SMILESCC[C@H]1C=C2[C@@H](CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@H]2C)C[C@H]1O
InChIInChI=1S/C22H39NO2/c1-6-16-12-18-15(3)23(10-9-17(18)13-20(16)24)22(4,5)19-8-7-14(2)11-21(19)25/h12,14-17,19-21,24-25H,6-11,13H2,1-5H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1
InChIKeyWILAYUVVFWJCQH-WHCUZVCWSA-N
MW349.56 g/mol
LogP3.99
Rot. Bonds3

About (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol

(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol (PubChem CID 10665498) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
PubChem CID10665498
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
SMILESCC[C@H]1C=C2[C@@H](CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@H]2C)C[C@H]1O
InChIInChI=1S/C22H39NO2/c1-6-16-12-18-15(3)23(10-9-17(18)13-20(16)24)22(4,5)19-8-7-14(2)11-21(19)25/h12,14-17,19-21,24-25H,6-11,13H2,1-5H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1
InChIKeyWILAYUVVFWJCQH-WHCUZVCWSA-N
XLogP3.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The IUPAC name of (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol (CID 10665498) is (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol is CC[C@H]1C=C2[C@@H](CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@H]2C)C[C@H]1O.
What is the InChIKey of (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The InChIKey is WILAYUVVFWJCQH-WHCUZVCWSA-N. The full InChI is InChI=1S/C22H39NO2/c1-6-16-12-18-15(3)23(10-9-17(18)13-20(16)24)22(4,5)19-8-7-14(2)11-21(19)25/h12,14-17,19-21,24-25H,6-11,13H2,1-5H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1.
What are the key properties of (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol has a molecular weight of 349.56 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10665498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).