[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate

C28H31BrN2O2 — CID 25148981

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1Br
InChIInChI=1S/C28H31BrN2O2/c1-19(2)23-13-12-20(3)16-26(23)33-27(32)31-15-14-21-8-4-6-10-24(21)28(31,18-30)17-22-9-5-7-11-25(22)29/h4-11,14-15,19-20,23,26H,12-13,16-17H2,1-3H3/t20-,23+,26-,28?/m1/s1
InChIKeyZZUBQNRTDIBHHM-KKHDFXKSSA-N
MW507.47 g/mol
LogP7.29
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate (PubChem CID 25148981) has the molecular formula C28H31BrN2O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
PubChem CID25148981
Molecular FormulaC28H31BrN2O2
Molecular Weight507.47 g/mol
Exact Mass506.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1Br
InChIInChI=1S/C28H31BrN2O2/c1-19(2)23-13-12-20(3)16-26(23)33-27(32)31-15-14-21-8-4-6-10-24(21)28(31,18-30)17-22-9-5-7-11-25(22)29/h4-11,14-15,19-20,23,26H,12-13,16-17H2,1-3H3/t20-,23+,26-,28?/m1/s1
InChIKeyZZUBQNRTDIBHHM-KKHDFXKSSA-N
XLogP7.29
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119381
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 18469616
N-[2-(2-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831515
[(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
(1S)-2-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]acetyl]-1H-isoquinoline-1-carbonitrile
CID 102380879
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate (CID 25148981) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1Br.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate?
The InChIKey is ZZUBQNRTDIBHHM-KKHDFXKSSA-N. The full InChI is InChI=1S/C28H31BrN2O2/c1-19(2)23-13-12-20(3)16-26(23)33-27(32)31-15-14-21-8-4-6-10-24(21)28(31,18-30)17-22-9-5-7-11-25(22)29/h4-11,14-15,19-20,23,26H,12-13,16-17H2,1-3H3/t20-,23+,26-,28?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate is sourced from PubChem (CID 25148981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).