[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate

C30H41NO3 — CID 122404202

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
SMILESCOc1ccc(N2CCCCC[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C30H41NO3/c1-22-14-19-26(30(2,3)23-11-7-5-8-12-23)28(21-22)34-29(32)27-13-9-6-10-20-31(27)24-15-17-25(33-4)18-16-24/h5,7-8,11-12,15-18,22,26-28H,6,9-10,13-14,19-21H2,1-4H3/t22-,26-,27+,28-/m1/s1
InChIKeyXOJXOFCKYSTCFE-HLJLCZKJSA-N
MW463.66 g/mol
LogP6.77
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate (PubChem CID 122404202) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
PubChem CID122404202
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
SMILESCOc1ccc(N2CCCCC[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C30H41NO3/c1-22-14-19-26(30(2,3)23-11-7-5-8-12-23)28(21-22)34-29(32)27-13-9-6-10-20-31(27)24-15-17-25(33-4)18-16-24/h5,7-8,11-12,15-18,22,26-28H,6,9-10,13-14,19-21H2,1-4H3/t22-,26-,27+,28-/m1/s1
InChIKeyXOJXOFCKYSTCFE-HLJLCZKJSA-N
XLogP6.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate (CID 122404202) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate is COc1ccc(N2CCCCC[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate?
The InChIKey is XOJXOFCKYSTCFE-HLJLCZKJSA-N. The full InChI is InChI=1S/C30H41NO3/c1-22-14-19-26(30(2,3)23-11-7-5-8-12-23)28(21-22)34-29(32)27-13-9-6-10-20-31(27)24-15-17-25(33-4)18-16-24/h5,7-8,11-12,15-18,22,26-28H,6,9-10,13-14,19-21H2,1-4H3/t22-,26-,27+,28-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate has a molecular weight of 463.66 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate is sourced from PubChem (CID 122404202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).