N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C29H34N2O3 — CID 10139334

IUPACN-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C29H34N2O3/c1-20-10-11-23(14-21(20)2)15-26-25-17-28(34-4)27(33-3)16-24(25)12-13-31(26)19-29(32)30-18-22-8-6-5-7-9-22/h5-11,14,16-17,26H,12-13,15,18-19H2,1-4H3,(H,30,32)
InChIKeyCICZEQONYJJENP-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.78
Rot. Bonds8

About N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 10139334) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID10139334
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C29H34N2O3/c1-20-10-11-23(14-21(20)2)15-26-25-17-28(34-4)27(33-3)16-24(25)12-13-31(26)19-29(32)30-18-22-8-6-5-7-9-22/h5-11,14,16-17,26H,12-13,15,18-19H2,1-4H3,(H,30,32)
InChIKeyCICZEQONYJJENP-UHFFFAOYSA-N
XLogP4.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

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Related Compounds

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CID 10219
Moexipril
CID 91270
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Almorexant
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Dehydroemetine
CID 21022
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Moexiprilat
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(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
CID 46216692
Emetine, dehydro-
CID 17558
N-Nornuciferine
CID 12313579
(S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44133419
(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-YL)-1-(isoindolin-2-YL)butane-1,4-dione
CID 23646033

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 10139334) is N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is CICZEQONYJJENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20-10-11-23(14-21(20)2)15-26-25-17-28(34-4)27(33-3)16-24(25)12-13-31(26)19-29(32)30-18-22-8-6-5-7-9-22/h5-11,14,16-17,26H,12-13,15,18-19H2,1-4H3,(H,30,32).
What are the key properties of N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 458.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 10139334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).