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

C30H40N2O4 — CID 70339012

IUPAC[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1
InChIInChI=1S/C30H40N2O4/c1-23(33)36-27-14-9-13-25(20-27)29-18-19-32(2)22-30(29,35)17-16-26(21-29)31-28(34)15-8-4-7-12-24-10-5-3-6-11-24/h3,5-6,9-11,13-14,20,26,35H,4,7-8,12,15-19,21-22H2,1-2H3,(H,31,34)/t26-,29-,30-/m0/s1
InChIKeyILJPMNXAONWKTM-NSGJQZOKSA-N
MW492.66 g/mol
LogP4.39
Rot. Bonds9

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

[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339012) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID70339012
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1
InChIInChI=1S/C30H40N2O4/c1-23(33)36-27-14-9-13-25(20-27)29-18-19-32(2)22-30(29,35)17-16-26(21-29)31-28(34)15-8-4-7-12-24-10-5-3-6-11-24/h3,5-6,9-11,13-14,20,26,35H,4,7-8,12,15-19,21-22H2,1-2H3,(H,31,34)/t26-,29-,30-/m0/s1
InChIKeyILJPMNXAONWKTM-NSGJQZOKSA-N
XLogP4.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 23211856
[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341072
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67669980
N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
[3-[6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441254
[3-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211848
N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70338252
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211816

Frequently Asked Questions

What is the IUPAC name of [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70339012) is [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1.
What is the InChIKey of [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is ILJPMNXAONWKTM-NSGJQZOKSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-23(33)36-27-14-9-13-25(20-27)29-18-19-32(2)22-30(29,35)17-16-26(21-29)31-28(34)15-8-4-7-12-24-10-5-3-6-11-24/h3,5-6,9-11,13-14,20,26,35H,4,7-8,12,15-19,21-22H2,1-2H3,(H,31,34)/t26-,29-,30-/m0/s1.
What are the key properties of [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 492.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).