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

C35H50N2O3 — CID 67728464

IUPACN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC(OC)[C@@H]2C1
InChIInChI=1S/C35H50N2O3/c1-5-20-36-21-19-35(29-16-12-17-31(38)22-29)24-30(23-33(40-4)32(35)26-36)37(25-27(2)3)34(39)18-11-7-10-15-28-13-8-6-9-14-28/h5-6,8-9,12-14,16-17,22,27,30,32-33,38H,1,7,10-11,15,18-21,23-26H2,2-4H3/t30-,32+,33?,35+/m1/s1
InChIKeyJPJIBNXQDOLXPG-YUVNNXPKSA-N
MW546.80 g/mol
LogP6.60
Rot. Bonds13

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

N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (PubChem CID 67728464) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
PubChem CID67728464
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC(OC)[C@@H]2C1
InChIInChI=1S/C35H50N2O3/c1-5-20-36-21-19-35(29-16-12-17-31(38)22-29)24-30(23-33(40-4)32(35)26-36)37(25-27(2)3)34(39)18-11-7-10-15-28-13-8-6-9-14-28/h5-6,8-9,12-14,16-17,22,27,30,32-33,38H,1,7,10-11,15,18-21,23-26H2,2-4H3/t30-,32+,33?,35+/m1/s1
InChIKeyJPJIBNXQDOLXPG-YUVNNXPKSA-N
XLogP6.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (CID 67728464) is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC(OC)[C@@H]2C1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
The InChIKey is JPJIBNXQDOLXPG-YUVNNXPKSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-5-20-36-21-19-35(29-16-12-17-31(38)22-29)24-30(23-33(40-4)32(35)26-36)37(25-27(2)3)34(39)18-11-7-10-15-28-13-8-6-9-14-28/h5-6,8-9,12-14,16-17,22,27,30,32-33,38H,1,7,10-11,15,18-21,23-26H2,2-4H3/t30-,32+,33?,35+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide has a molecular weight of 546.80 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is sourced from PubChem (CID 67728464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).