[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C30H34N2O4 — CID 70336453

IUPAC[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(OC(C)=O)CC[C@@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C30H34N2O4/c1-21(33)36-30-14-13-26(31-28(34)24-12-11-22-7-4-5-8-23(22)17-24)19-29(30,15-16-32(2)20-30)25-9-6-10-27(18-25)35-3/h4-12,17-18,26H,13-16,19-20H2,1-3H3,(H,31,34)/t26-,29+,30+/m1/s1
InChIKeyINKAAAQQLQHSQH-POLDFPFKSA-N
MW486.61 g/mol
LogP4.71
Rot. Bonds5

About [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70336453) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID70336453
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(OC(C)=O)CC[C@@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C30H34N2O4/c1-21(33)36-30-14-13-26(31-28(34)24-12-11-22-7-4-5-8-23(22)17-24)19-29(30,15-16-32(2)20-30)25-9-6-10-27(18-25)35-3/h4-12,17-18,26H,13-16,19-20H2,1-3H3,(H,31,34)/t26-,29+,30+/m1/s1
InChIKeyINKAAAQQLQHSQH-POLDFPFKSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Related Compounds

N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
CID 70340593
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072110
[3-[(6R)-8a-acetyloxy-6-benzamido-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340424
N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
CID 67668431
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
[(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339172
[(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662008
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70336453) is [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is COc1cccc([C@@]23CCN(C)C[C@@]2(OC(C)=O)CC[C@@H](NC(=O)c2ccc4ccccc4c2)C3)c1.
What is the InChIKey of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is INKAAAQQLQHSQH-POLDFPFKSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-21(33)36-30-14-13-26(31-28(34)24-12-11-22-7-4-5-8-23(22)17-24)19-29(30,15-16-32(2)20-30)25-9-6-10-27(18-25)35-3/h4-12,17-18,26H,13-16,19-20H2,1-3H3,(H,31,34)/t26-,29+,30+/m1/s1.
What are the key properties of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 486.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70336453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).