[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C27H34N2O4 — CID 18662617

IUPAC[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCO[C@]12CC[C@H](N(C)C(=O)c3ccccc3)C[C@]1(c1cccc(OC(C)=O)c1)CCN(C)C2
InChIInChI=1S/C27H34N2O4/c1-20(30)33-24-12-8-11-22(17-24)26-15-16-28(2)19-27(26,32-4)14-13-23(18-26)29(3)25(31)21-9-6-5-7-10-21/h5-12,17,23H,13-16,18-19H2,1-4H3/t23-,26-,27-/m0/s1
InChIKeyWXZPSYCALXYMNZ-YGPDHOBYSA-N
MW450.58 g/mol
LogP3.90
Rot. Bonds5

About [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 18662617) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID18662617
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCO[C@]12CC[C@H](N(C)C(=O)c3ccccc3)C[C@]1(c1cccc(OC(C)=O)c1)CCN(C)C2
InChIInChI=1S/C27H34N2O4/c1-20(30)33-24-12-8-11-22(17-24)26-15-16-28(2)19-27(26,32-4)14-13-23(18-26)29(3)25(31)21-9-6-5-7-10-21/h5-12,17,23H,13-16,18-19H2,1-4H3/t23-,26-,27-/m0/s1
InChIKeyWXZPSYCALXYMNZ-YGPDHOBYSA-N
XLogP3.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 18662617) is [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CO[C@]12CC[C@H](N(C)C(=O)c3ccccc3)C[C@]1(c1cccc(OC(C)=O)c1)CCN(C)C2.
What is the InChIKey of [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is WXZPSYCALXYMNZ-YGPDHOBYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-20(30)33-24-12-8-11-22(17-24)26-15-16-28(2)19-27(26,32-4)14-13-23(18-26)29(3)25(31)21-9-6-5-7-10-21/h5-12,17,23H,13-16,18-19H2,1-4H3/t23-,26-,27-/m0/s1.
What are the key properties of [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 450.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18662617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).