[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate

C26H38N2O4 — CID 139090959

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@](C#N)(C(C)C)N(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC2
InChIInChI=1S/C26H38N2O4/c1-16(2)20-9-8-18(5)12-22(20)32-25(29)28-11-10-19-13-23(30-6)24(31-7)14-21(19)26(28,15-27)17(3)4/h13-14,16-18,20,22H,8-12H2,1-7H3/t18-,20+,22-,26-/m1/s1
InChIKeyADBRZCAVSSAFEL-JDFPCGKGSA-N
MW442.60 g/mol
LogP5.53
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 139090959) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID139090959
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@](C#N)(C(C)C)N(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC2
InChIInChI=1S/C26H38N2O4/c1-16(2)20-9-8-18(5)12-22(20)32-25(29)28-11-10-19-13-23(30-6)24(31-7)14-21(19)26(28,15-27)17(3)4/h13-14,16-18,20,22H,8-12H2,1-7H3/t18-,20+,22-,26-/m1/s1
InChIKeyADBRZCAVSSAFEL-JDFPCGKGSA-N
XLogP5.53
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-oxopyrrolidine-1-carboxylate
CID 22044534
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate
CID 25149075
6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 16744865
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-methoxyphenyl)-N-methylcarbamate
CID 58534396
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
CID 44655220
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate (CID 139090959) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate is COc1cc2c(cc1OC)[C@@](C#N)(C(C)C)N(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC2.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is ADBRZCAVSSAFEL-JDFPCGKGSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-16(2)20-9-8-18(5)12-22(20)32-25(29)28-11-10-19-13-23(30-6)24(31-7)14-21(19)26(28,15-27)17(3)4/h13-14,16-18,20,22H,8-12H2,1-7H3/t18-,20+,22-,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 139090959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).