cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

C25H28NO5- — CID 11876939

IUPACcis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2
InChIInChI=1S/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/p-1/t18-,19+,23+/m0/s1
InChIKeyVLGSWNDVRXREIF-YCRNBWNJSA-M
MW422.50 g/mol
LogP2.73
Rot. Bonds5

About cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 11876939) has the molecular formula C25H28NO5- and a molecular weight of 422.50 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
PubChem CID11876939
Molecular FormulaC25H28NO5-
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Namecis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2
InChIInChI=1S/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/p-1/t18-,19+,23+/m0/s1
InChIKeyVLGSWNDVRXREIF-YCRNBWNJSA-M
XLogP2.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119684254
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 55508237
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
CID 166221641
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 11876939) is cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2.
What is the InChIKey of cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is VLGSWNDVRXREIF-YCRNBWNJSA-M. The full InChI is InChI=1S/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/p-1/t18-,19+,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11876939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).