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

C29H34N2O3 — CID 70340593

IUPACN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(OC)CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C29H34N2O3/c1-31-16-15-28(24-9-6-10-26(18-24)33-2)19-25(13-14-29(28,20-31)34-3)30-27(32)23-12-11-21-7-4-5-8-22(21)17-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3,(H,30,32)/t25-,28-,29-/m0/s1
InChIKeyWREUMXVFOROZHX-FMYROPPKSA-N
MW458.60 g/mol
LogP4.79
Rot. Bonds5

About 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

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 (PubChem CID 70340593) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
PubChem CID70340593
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(OC)CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1
InChIInChI=1S/C29H34N2O3/c1-31-16-15-28(24-9-6-10-26(18-24)33-2)19-25(13-14-29(28,20-31)34-3)30-27(32)23-12-11-21-7-4-5-8-22(21)17-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3,(H,30,32)/t25-,28-,29-/m0/s1
InChIKeyWREUMXVFOROZHX-FMYROPPKSA-N
XLogP4.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(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-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072110
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
CID 67668431
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-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
CID 70337930
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
[3-[(6R)-6-benzamido-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339699
[3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 23211856
[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@]23CCN(C)C[C@@]2(OC)CC[C@H](NC(=O)c2ccc4ccccc4c2)C3)c1.
What is the InChIKey of 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?
The InChIKey is WREUMXVFOROZHX-FMYROPPKSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-31-16-15-28(24-9-6-10-26(18-24)33-2)19-25(13-14-29(28,20-31)34-3)30-27(32)23-12-11-21-7-4-5-8-22(21)17-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3,(H,30,32)/t25-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70340593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).