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

C32H44N2O3 — CID 23211816

IUPACN-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
SMILESCOC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C32H44N2O3/c1-37-32-18-17-28(33-30(36)14-7-3-6-11-25-9-4-2-5-10-25)22-31(32,27-12-8-13-29(35)21-27)19-20-34(24-32)23-26-15-16-26/h2,4-5,8-10,12-13,21,26,28,35H,3,6-7,11,14-20,22-24H2,1H3,(H,33,36)
InChIKeyVLKOKKDTUCMNQR-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.60
Rot. Bonds11

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (PubChem CID 23211816) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
PubChem CID23211816
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC NameN-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
SMILESCOC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C32H44N2O3/c1-37-32-18-17-28(33-30(36)14-7-3-6-11-25-9-4-2-5-10-25)22-31(32,27-12-8-13-29(35)21-27)19-20-34(24-32)23-26-15-16-26/h2,4-5,8-10,12-13,21,26,28,35H,3,6-7,11,14-20,22-24H2,1H3,(H,33,36)
InChIKeyVLKOKKDTUCMNQR-UHFFFAOYSA-N
XLogP5.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.60
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-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (CID 23211816) is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is COC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
The InChIKey is VLKOKKDTUCMNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-37-32-18-17-28(33-30(36)14-7-3-6-11-25-9-4-2-5-10-25)22-31(32,27-12-8-13-29(35)21-27)19-20-34(24-32)23-26-15-16-26/h2,4-5,8-10,12-13,21,26,28,35H,3,6-7,11,14-20,22-24H2,1H3,(H,33,36).
What are the key properties of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide has a molecular weight of 504.72 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 23211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).