N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

C36H52N2O3 — CID 70339321

IUPACN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC[C@]2(OC)C1
InChIInChI=1S/C36H52N2O3/c1-6-23-37-24-22-35(31-17-13-18-33(25-31)40-4)26-32(20-21-36(35,28-37)41-5)38(27-29(2)3)34(39)19-12-8-11-16-30-14-9-7-10-15-30/h6-7,9-10,13-15,17-18,25,29,32H,1,8,11-12,16,19-24,26-28H2,2-5H3/t32-,35-,36-/m0/s1
InChIKeyPICFQDFDASMSPW-PUBVIUOISA-N
MW560.82 g/mol
LogP7.05
Rot. Bonds14

About N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (PubChem CID 70339321) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
PubChem CID70339321
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC NameN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC[C@]2(OC)C1
InChIInChI=1S/C36H52N2O3/c1-6-23-37-24-22-35(31-17-13-18-33(25-31)40-4)26-32(20-21-36(35,28-37)41-5)38(27-29(2)3)34(39)19-12-8-11-16-30-14-9-7-10-15-30/h6-7,9-10,13-15,17-18,25,29,32H,1,8,11-12,16,19-24,26-28H2,2-5H3/t32-,35-,36-/m0/s1
InChIKeyPICFQDFDASMSPW-PUBVIUOISA-N
XLogP7.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide with MolForge

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Related Compounds

[4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336783
[3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340111
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338185
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-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338300
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70341103
[6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071724
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70340329
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70340221
[4a-(3-methoxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70340428
N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662180
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 70340793

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The IUPAC name of N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (CID 70339321) is N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.
What is the SMILES notation for N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The canonical SMILES for N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC[C@]2(OC)C1.
What is the InChIKey of N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The InChIKey is PICFQDFDASMSPW-PUBVIUOISA-N. The full InChI is InChI=1S/C36H52N2O3/c1-6-23-37-24-22-35(31-17-13-18-33(25-31)40-4)26-32(20-21-36(35,28-37)41-5)38(27-29(2)3)34(39)19-12-8-11-16-30-14-9-7-10-15-30/h6-7,9-10,13-15,17-18,25,29,32H,1,8,11-12,16,19-24,26-28H2,2-5H3/t32-,35-,36-/m0/s1.
What are the key properties of N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide has a molecular weight of 560.82 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is sourced from PubChem (CID 70339321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).