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

C23H38INO — CID 66810070

IUPAC[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-pyrrolidin-1-ylmethanone
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)N3CCCC3)CCC[C@@]12C
InChIInChI=1S/C23H38INO/c1-5-21(2,24)15-12-18-10-8-11-19-22(18,3)13-9-14-23(19,4)20(26)25-16-6-7-17-25/h12,19H,5-11,13-17H2,1-4H3/b18-12+/t19?,21-,22+,23-/m1/s1
InChIKeyUJDFMCMUASFRQG-YDAHSNHSSA-N
MW471.47 g/mol
LogP6.53
Rot. Bonds4

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

[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 66810070) has the molecular formula C23H38INO and a molecular weight of 471.47 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]-pyrrolidin-1-ylmethanone.

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]-pyrrolidin-1-ylmethanone
PubChem CID66810070
Molecular FormulaC23H38INO
Molecular Weight471.47 g/mol
Exact Mass471.20
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]-pyrrolidin-1-ylmethanone
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)N3CCCC3)CCC[C@@]12C
InChIInChI=1S/C23H38INO/c1-5-21(2,24)15-12-18-10-8-11-19-22(18,3)13-9-14-23(19,4)20(26)25-16-6-7-17-25/h12,19H,5-11,13-17H2,1-4H3/b18-12+/t19?,21-,22+,23-/m1/s1
InChIKeyUJDFMCMUASFRQG-YDAHSNHSSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-N-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 66641639
[(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
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 42601332
(2-amino-1-methylcyclopentyl)-(4-ethylpiperazin-1-yl)methanone
CID 82765902
[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 23911344
2-[1-(1-ethylcyclobutanecarbonyl)piperidin-4-yl]acetic acid
CID 119178068
[1-(3-methylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972017
diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
CID 134158549
(2-amino-1-methylcyclopentyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 82767947
(3R)-1-(1-ethylcyclobutanecarbonyl)piperidine-3-carboxylic acid
CID 124576606

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]-pyrrolidin-1-ylmethanone?
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]-pyrrolidin-1-ylmethanone (CID 66810070) is [(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-pyrrolidin-1-ylmethanone.
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]-pyrrolidin-1-ylmethanone?
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]-pyrrolidin-1-ylmethanone is CC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)N3CCCC3)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]-pyrrolidin-1-ylmethanone?
The InChIKey is UJDFMCMUASFRQG-YDAHSNHSSA-N. The full InChI is InChI=1S/C23H38INO/c1-5-21(2,24)15-12-18-10-8-11-19-22(18,3)13-9-14-23(19,4)20(26)25-16-6-7-17-25/h12,19H,5-11,13-17H2,1-4H3/b18-12+/t19?,21-,22+,23-/m1/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]-pyrrolidin-1-ylmethanone?
[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 471.47 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 66810070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).