(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline

C21H31N — CID 134945805

IUPAC(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline
SMILESCCC1=C2CCCC[C@H]2[C@@H](C)N(Cc2ccccc2)[C@H]1CC
InChIInChI=1S/C21H31N/c1-4-18-20-14-10-9-13-19(20)16(3)22(21(18)5-2)15-17-11-7-6-8-12-17/h6-8,11-12,16,19,21H,4-5,9-10,13-15H2,1-3H3/t16-,19+,21+/m1/s1
InChIKeyABIPXTWBOYVVJX-PBEJRMEISA-N
MW297.49 g/mol
LogP5.57
Rot. Bonds4

About (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline

(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline (PubChem CID 134945805) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline
PubChem CID134945805
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline
SMILESCCC1=C2CCCC[C@H]2[C@@H](C)N(Cc2ccccc2)[C@H]1CC
InChIInChI=1S/C21H31N/c1-4-18-20-14-10-9-13-19(20)16(3)22(21(18)5-2)15-17-11-7-6-8-12-17/h6-8,11-12,16,19,21H,4-5,9-10,13-15H2,1-3H3/t16-,19+,21+/m1/s1
InChIKeyABIPXTWBOYVVJX-PBEJRMEISA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline?
The IUPAC name of (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline (CID 134945805) is (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline.
What is the SMILES notation for (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline?
The canonical SMILES for (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline is CCC1=C2CCCC[C@H]2[C@@H](C)N(Cc2ccccc2)[C@H]1CC.
What is the InChIKey of (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline?
The InChIKey is ABIPXTWBOYVVJX-PBEJRMEISA-N. The full InChI is InChI=1S/C21H31N/c1-4-18-20-14-10-9-13-19(20)16(3)22(21(18)5-2)15-17-11-7-6-8-12-17/h6-8,11-12,16,19,21H,4-5,9-10,13-15H2,1-3H3/t16-,19+,21+/m1/s1.
What are the key properties of (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline?
(1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline has a molecular weight of 297.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8aR)-2-benzyl-3,4-diethyl-1-methyl-3,5,6,7,8,8a-hexahydro-1H-isoquinoline is sourced from PubChem (CID 134945805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).