4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

C27H30N2O3 — CID 92672000

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-19(23-12-13-25(31-2)26(16-23)32-3)28-27(30)22-10-8-20(9-11-22)17-29-15-14-21-6-4-5-7-24(21)18-29/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,28,30)/t19-/m1/s1
InChIKeySOUYFXSWSGYPRW-LJQANCHMSA-N
MW430.55 g/mol
LogP4.75
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 92672000) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID92672000
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-19(23-12-13-25(31-2)26(16-23)32-3)28-27(30)22-10-8-20(9-11-22)17-29-15-14-21-6-4-5-7-24(21)18-29/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,28,30)/t19-/m1/s1
InChIKeySOUYFXSWSGYPRW-LJQANCHMSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210076
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 92677739
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 92674060
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 43904826
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28580089
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
3,4-dimethoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 11838951
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 92672000) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is SOUYFXSWSGYPRW-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19(23-12-13-25(31-2)26(16-23)32-3)28-27(30)22-10-8-20(9-11-22)17-29-15-14-21-6-4-5-7-24(21)18-29/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,28,30)/t19-/m1/s1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 92672000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).