N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide

C29H34N2O3 — CID 67728393

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
SMILESCOC1C[C@H](N(C)C(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(O)c3)CCN(C)C[C@@H]12
InChIInChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(32)16-23)18-24(17-27(34-3)26(29)19-30)31(2)28(33)22-12-11-20-7-4-5-8-21(20)15-22/h4-12,15-16,24,26-27,32H,13-14,17-19H2,1-3H3/t24-,26-,27?,29-/m0/s1
InChIKeyZCPJSWDSCPYSTD-ZOUJHHRCSA-N
MW458.60 g/mol
LogP4.68
Rot. Bonds4

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (PubChem CID 67728393) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
PubChem CID67728393
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
SMILESCOC1C[C@H](N(C)C(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(O)c3)CCN(C)C[C@@H]12
InChIInChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(32)16-23)18-24(17-27(34-3)26(29)19-30)31(2)28(33)22-12-11-20-7-4-5-8-21(20)15-22/h4-12,15-16,24,26-27,32H,13-14,17-19H2,1-3H3/t24-,26-,27?,29-/m0/s1
InChIKeyZCPJSWDSCPYSTD-ZOUJHHRCSA-N
XLogP4.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (CID 67728393) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is COC1C[C@H](N(C)C(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(O)c3)CCN(C)C[C@@H]12.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The InChIKey is ZCPJSWDSCPYSTD-ZOUJHHRCSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(32)16-23)18-24(17-27(34-3)26(29)19-30)31(2)28(33)22-12-11-20-7-4-5-8-21(20)15-22/h4-12,15-16,24,26-27,32H,13-14,17-19H2,1-3H3/t24-,26-,27?,29-/m0/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 67728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).