N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide

C29H40N2O3 — CID 23211772

IUPACN-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
SMILESCOC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2
InChIInChI=1S/C29H40N2O3/c1-31-19-18-28(24-13-9-14-26(32)20-24)21-25(16-17-29(28,22-31)34-2)30-27(33)15-8-4-7-12-23-10-5-3-6-11-23/h3,5-6,9-11,13-14,20,25,32H,4,7-8,12,15-19,21-22H2,1-2H3,(H,30,33)
InChIKeySRSKHVFDRRJZBH-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.82
Rot. Bonds9

About N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide

N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (PubChem CID 23211772) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.

Molecular Properties

Compound NameN-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
PubChem CID23211772
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC NameN-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
SMILESCOC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2
InChIInChI=1S/C29H40N2O3/c1-31-19-18-28(24-13-9-14-26(32)20-24)21-25(16-17-29(28,22-31)34-2)30-27(33)15-8-4-7-12-23-10-5-3-6-11-23/h3,5-6,9-11,13-14,20,25,32H,4,7-8,12,15-19,21-22H2,1-2H3,(H,30,33)
InChIKeySRSKHVFDRRJZBH-UHFFFAOYSA-N
XLogP4.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The IUPAC name of N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (CID 23211772) is N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.
What is the SMILES notation for N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The canonical SMILES for N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is COC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2.
What is the InChIKey of N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The InChIKey is SRSKHVFDRRJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-31-19-18-28(24-13-9-14-26(32)20-24)21-25(16-17-29(28,22-31)34-2)30-27(33)15-8-4-7-12-23-10-5-3-6-11-23/h3,5-6,9-11,13-14,20,25,32H,4,7-8,12,15-19,21-22H2,1-2H3,(H,30,33).
What are the key properties of N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide has a molecular weight of 464.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 23211772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).