2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C20H26NO5- — CID 9437891

IUPAC2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C20H27NO5/c1-25-17-10-14-7-8-21(19(22)9-13-5-3-4-6-13)16(12-20(23)24)15(14)11-18(17)26-2/h10-11,13,16H,3-9,12H2,1-2H3,(H,23,24)/p-1/t16-/m0/s1
InChIKeyWQAOSFDTMCUPHK-INIZCTEOSA-M
MW360.43 g/mol
LogP1.85
Rot. Bonds6

About 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 9437891) has the molecular formula C20H26NO5- and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID9437891
Molecular FormulaC20H26NO5-
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C20H27NO5/c1-25-17-10-14-7-8-21(19(22)9-13-5-3-4-6-13)16(12-20(23)24)15(14)11-18(17)26-2/h10-11,13,16H,3-9,12H2,1-2H3,(H,23,24)/p-1/t16-/m0/s1
InChIKeyWQAOSFDTMCUPHK-INIZCTEOSA-M
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 27440896
2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23908753
2-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717
4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949028
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948816
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
CID 75153778
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125148184
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 9437891) is 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(C(=O)CC1CCCC1)CC2.
What is the InChIKey of 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is WQAOSFDTMCUPHK-INIZCTEOSA-M. The full InChI is InChI=1S/C20H27NO5/c1-25-17-10-14-7-8-21(19(22)9-13-5-3-4-6-13)16(12-20(23)24)15(14)11-18(17)26-2/h10-11,13,16H,3-9,12H2,1-2H3,(H,23,24)/p-1/t16-/m0/s1.
What are the key properties of 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 360.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 9437891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).