(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

C23H40INO — CID 66641639

IUPAC(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
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)NCC(C)C)CCC[C@@]12C
InChIInChI=1S/C23H40INO/c1-7-21(4,24)15-12-18-10-8-11-19-22(18,5)13-9-14-23(19,6)20(26)25-16-17(2)3/h12,17,19H,7-11,13-16H2,1-6H3,(H,25,26)/b18-12+/t19?,21-,22+,23-/m1/s1
InChIKeyRMKIBCLLQGBKAJ-YDAHSNHSSA-N
MW473.48 g/mol
LogP6.68
Rot. Bonds6

About (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

(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 (PubChem CID 66641639) has the molecular formula C23H40INO and a molecular weight of 473.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66641639
Molecular FormulaC23H40INO
Molecular Weight473.48 g/mol
Exact Mass473.22
IUPAC Name(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
SMILESCC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)NCC(C)C)CCC[C@@]12C
InChIInChI=1S/C23H40INO/c1-7-21(4,24)15-12-18-10-8-11-19-22(18,5)13-9-14-23(19,6)20(26)25-16-17(2)3/h12,17,19H,7-11,13-16H2,1-6H3,(H,25,26)/b18-12+/t19?,21-,22+,23-/m1/s1
InChIKeyRMKIBCLLQGBKAJ-YDAHSNHSSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@](C)(I)C/C=C1\CCCC2[C@](C)(C(=O)NCC(C)C)CCC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is RMKIBCLLQGBKAJ-YDAHSNHSSA-N. The full InChI is InChI=1S/C23H40INO/c1-7-21(4,24)15-12-18-10-8-11-19-22(18,5)13-9-14-23(19,6)20(26)25-16-17(2)3/h12,17,19H,7-11,13-16H2,1-6H3,(H,25,26)/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-N-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
(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 has a molecular weight of 473.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 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-N-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 66641639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).