N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide

C29H40N2O5 — CID 44564036

IUPACN-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(22-9-7-6-8-10-22)29(32)19-31-14-13-21-17-27(35-4)28(36-5)18-23(21)24(31)15-20-11-12-25(33-2)26(16-20)34-3/h11-12,16-18,22,24H,6-10,13-15,19H2,1-5H3
InChIKeyBADLGKGMDLCRRC-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.65
Rot. Bonds9

About N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide

N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide (PubChem CID 44564036) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide
PubChem CID44564036
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC NameN-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(22-9-7-6-8-10-22)29(32)19-31-14-13-21-17-27(35-4)28(36-5)18-23(21)24(31)15-20-11-12-25(33-2)26(16-20)34-3/h11-12,16-18,22,24H,6-10,13-15,19H2,1-5H3
InChIKeyBADLGKGMDLCRRC-UHFFFAOYSA-N
XLogP4.65
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
N-[(2,5-difluorophenyl)methyl]-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742661
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 69039913
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]acetamide
CID 10187865
1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 160889405
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 10864538
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742819

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide (CID 44564036) is N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC.
What is the InChIKey of N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide?
The InChIKey is BADLGKGMDLCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-30(22-9-7-6-8-10-22)29(32)19-31-14-13-21-17-27(35-4)28(36-5)18-23(21)24(31)15-20-11-12-25(33-2)26(16-20)34-3/h11-12,16-18,22,24H,6-10,13-15,19H2,1-5H3.
What are the key properties of N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide?
N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide has a molecular weight of 496.65 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide is sourced from PubChem (CID 44564036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).