N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide

C29H34N2O3 — CID 67728354

IUPACN-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
SMILESCOc1cccc(C23CCN(C)CC2C(O)CC(N(C)C(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(16-23)34-3)18-24(17-27(32)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
InChIKeyHTAYCEKCGILQFF-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.33
Rot. Bonds4

About N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide

N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (PubChem CID 67728354) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
PubChem CID67728354
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
SMILESCOc1cccc(C23CCN(C)CC2C(O)CC(N(C)C(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(16-23)34-3)18-24(17-27(32)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
InChIKeyHTAYCEKCGILQFF-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728341
[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728453
N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 67728411
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
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 70336883
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57261103
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991581
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 67728262
N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 67729040
[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 57148000

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (CID 67728354) is N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is COc1cccc(C23CCN(C)CC2C(O)CC(N(C)C(=O)c2ccc4ccccc4c2)C3)c1.
What is the InChIKey of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
The InChIKey is HTAYCEKCGILQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-30-14-13-29(23-9-6-10-25(16-23)34-3)18-24(17-27(32)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.
What are the key properties of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide?
N-[8-hydroxy-4a-(3-methoxyphenyl)-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 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 67728354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).