N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide

C28H32N2O2 — CID 70336013

IUPACN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C28H32N2O2/c1-30-15-14-28(23-8-5-9-26(17-23)32-2)18-25(13-12-24(28)19-30)29-27(31)22-11-10-20-6-3-4-7-21(20)16-22/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3,(H,29,31)/t24-,25+,28+/m1/s1
InChIKeyISPWCKUNVBNIKD-QQNWGBJXSA-N
MW428.58 g/mol
LogP5.02
Rot. Bonds4

About N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide (PubChem CID 70336013) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
PubChem CID70336013
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C28H32N2O2/c1-30-15-14-28(23-8-5-9-26(17-23)32-2)18-25(13-12-24(28)19-30)29-27(31)22-11-10-20-6-3-4-7-21(20)16-22/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3,(H,29,31)/t24-,25+,28+/m1/s1
InChIKeyISPWCKUNVBNIKD-QQNWGBJXSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
CID 70340593
[3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728753
[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 57289248
[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336453
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
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
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662500
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate
CID 22441219
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 70336222

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide?
The IUPAC name of 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) is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide is COc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide?
The InChIKey is ISPWCKUNVBNIKD-QQNWGBJXSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-30-15-14-28(23-8-5-9-26(17-23)32-2)18-25(13-12-24(28)19-30)29-27(31)22-11-10-20-6-3-4-7-21(20)16-22/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3,(H,29,31)/t24-,25+,28+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide?
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 70336013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).