(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol

C26H35NO2 — CID 69340060

IUPAC(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
SMILESCOc1ccc(/C=C2\CCCCC(CN(C)C)C2(O)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H35NO2/c1-20-8-7-9-22(16-20)18-26(28)23(10-5-6-11-24(26)19-27(2)3)17-21-12-14-25(29-4)15-13-21/h7-9,12-17,24,28H,5-6,10-11,18-19H2,1-4H3/b23-17+
InChIKeyPOMLDGACVNMOJK-HAVVHWLPSA-N
MW393.57 g/mol
LogP5.11
Rot. Bonds6

About (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol

(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol (PubChem CID 69340060) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
PubChem CID69340060
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
SMILESCOc1ccc(/C=C2\CCCCC(CN(C)C)C2(O)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H35NO2/c1-20-8-7-9-22(16-20)18-26(28)23(10-5-6-11-24(26)19-27(2)3)17-21-12-14-25(29-4)15-13-21/h7-9,12-17,24,28H,5-6,10-11,18-19H2,1-4H3/b23-17+
InChIKeyPOMLDGACVNMOJK-HAVVHWLPSA-N
XLogP5.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol?
The IUPAC name of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol (CID 69340060) is (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol.
What is the SMILES notation for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol?
The canonical SMILES for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol is COc1ccc(/C=C2\CCCCC(CN(C)C)C2(O)Cc2cccc(C)c2)cc1.
What is the InChIKey of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol?
The InChIKey is POMLDGACVNMOJK-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H35NO2/c1-20-8-7-9-22(16-20)18-26(28)23(10-5-6-11-24(26)19-27(2)3)17-21-12-14-25(29-4)15-13-21/h7-9,12-17,24,28H,5-6,10-11,18-19H2,1-4H3/b23-17+.
What are the key properties of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol?
(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol has a molecular weight of 393.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 69340060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).