[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H29NO2 — CID 59992233

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H29NO2/c1-14(2)18-9-8-15(3)12-19(18)23-20(22)21-11-10-16-6-4-5-7-17(16)13-21/h4-7,14-15,18-19H,8-13H2,1-3H3/t15-,18+,19-/m1/s1
InChIKeyULIGKRZFCISWOV-AYOQOUSVSA-N
MW315.46 g/mol
LogP4.64
Rot. Bonds2

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59992233) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59992233
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H29NO2/c1-14(2)18-9-8-15(3)12-19(18)23-20(22)21-11-10-16-6-4-5-7-17(16)13-21/h4-7,14-15,18-19H,8-13H2,1-3H3/t15-,18+,19-/m1/s1
InChIKeyULIGKRZFCISWOV-AYOQOUSVSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59992233) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ULIGKRZFCISWOV-AYOQOUSVSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(2)18-9-8-15(3)12-19(18)23-20(22)21-11-10-16-6-4-5-7-17(16)13-21/h4-7,14-15,18-19H,8-13H2,1-3H3/t15-,18+,19-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).