[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate

C25H43IN2O2 — CID 70793689

IUPAC[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(COC(=O)CN3CCNCC3)CCC[C@@]12C
InChIInChI=1S/C25H43IN2O2/c1-5-24(3,26)13-10-20-8-6-9-21-23(2,11-7-12-25(20,21)4)19-30-22(29)18-28-16-14-27-15-17-28/h10,21,27H,5-9,11-19H2,1-4H3/b20-10+/t21?,23-,24+,25-/m0/s1
InChIKeyZXNBJSOYTCMYAU-MZHJTNLSSA-N
MW530.54 g/mol
LogP5.35
Rot. Bonds7

About [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate

[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate (PubChem CID 70793689) has the molecular formula C25H43IN2O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate.

Molecular Properties

Compound Name[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate
PubChem CID70793689
Molecular FormulaC25H43IN2O2
Molecular Weight530.54 g/mol
Exact Mass530.24
IUPAC Name[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(COC(=O)CN3CCNCC3)CCC[C@@]12C
InChIInChI=1S/C25H43IN2O2/c1-5-24(3,26)13-10-20-8-6-9-21-23(2,11-7-12-25(20,21)4)19-30-22(29)18-28-16-14-27-15-17-28/h10,21,27H,5-9,11-19H2,1-4H3/b20-10+/t21?,23-,24+,25-/m0/s1
InChIKeyZXNBJSOYTCMYAU-MZHJTNLSSA-N
XLogP5.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate?
The IUPAC name of [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate (CID 70793689) is [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate.
What is the SMILES notation for [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate?
The canonical SMILES for [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate is CC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(COC(=O)CN3CCNCC3)CCC[C@@]12C.
What is the InChIKey of [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate?
The InChIKey is ZXNBJSOYTCMYAU-MZHJTNLSSA-N. The full InChI is InChI=1S/C25H43IN2O2/c1-5-24(3,26)13-10-20-8-6-9-21-23(2,11-7-12-25(20,21)4)19-30-22(29)18-28-16-14-27-15-17-28/h10,21,27H,5-9,11-19H2,1-4H3/b20-10+/t21?,23-,24+,25-/m0/s1.
What are the key properties of [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate?
[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate has a molecular weight of 530.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 70793689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).