N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

C28H36N2O3 — CID 56991110

IUPACN-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC(OC)[C@@H]2C1
InChIInChI=1S/C28H36N2O3/c1-5-15-30-16-14-28(22-12-9-13-24(17-22)32-3)19-23(18-26(33-4)25(28)20-30)29(2)27(31)21-10-7-6-8-11-21/h5-13,17,23,25-26H,1,14-16,18-20H2,2-4H3/t23-,25-,26?,28-/m0/s1
InChIKeyYBTJYUUFAOFWEW-XGFAVYLRSA-N
MW448.61 g/mol
LogP4.39
Rot. Bonds7

About N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (PubChem CID 56991110) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
PubChem CID56991110
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC NameN-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC(OC)[C@@H]2C1
InChIInChI=1S/C28H36N2O3/c1-5-15-30-16-14-28(22-12-9-13-24(17-22)32-3)19-23(18-26(33-4)25(28)20-30)29(2)27(31)21-10-7-6-8-11-21/h5-13,17,23,25-26H,1,14-16,18-20H2,2-4H3/t23-,25-,26?,28-/m0/s1
InChIKeyYBTJYUUFAOFWEW-XGFAVYLRSA-N
XLogP4.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide with MolForge

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Related Compounds

[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728953
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991581
[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 19071930
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57261103
2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide
CID 70338790
[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 57148000
[3-[6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728212
[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728210
[4a-(3-acetyloxyphenyl)-6-[benzoyl(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441294
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 67728262
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (CID 56991110) is N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC(OC)[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is YBTJYUUFAOFWEW-XGFAVYLRSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-15-30-16-14-28(22-12-9-13-24(17-22)32-3)19-23(18-26(33-4)25(28)20-30)29(2)27(31)21-10-7-6-8-11-21/h5-13,17,23,25-26H,1,14-16,18-20H2,2-4H3/t23-,25-,26?,28-/m0/s1.
What are the key properties of N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 448.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 56991110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).