(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one

C29H34ClN3O2 — CID 102144748

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one
SMILESCOc1ccc(C(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2C2CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C29H34ClN3O2/c1-35-25-16-12-22(13-17-25)27(32-18-6-3-7-19-32)28-31-26(20-21-10-14-23(30)15-11-21)29(34)33(28)24-8-4-2-5-9-24/h10-17,20,24,27H,2-9,18-19H2,1H3/b26-20-
InChIKeyRNIROAPLUGCCBE-QOMWVZHYSA-N
MW492.06 g/mol
LogP6.49
Rot. Bonds6

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one (PubChem CID 102144748) has the molecular formula C29H34ClN3O2 and a molecular weight of 492.06 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one
PubChem CID102144748
Molecular FormulaC29H34ClN3O2
Molecular Weight492.06 g/mol
Exact Mass491.23
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one
SMILESCOc1ccc(C(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2C2CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C29H34ClN3O2/c1-35-25-16-12-22(13-17-25)27(32-18-6-3-7-19-32)28-31-26(20-21-10-14-23(30)15-11-21)29(34)33(28)24-8-4-2-5-9-24/h10-17,20,24,27H,2-9,18-19H2,1H3/b26-20-
InChIKeyRNIROAPLUGCCBE-QOMWVZHYSA-N
XLogP6.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one (CID 102144748) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one is COc1ccc(C(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2C2CCCCC2)N2CCCCC2)cc1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one?
The InChIKey is RNIROAPLUGCCBE-QOMWVZHYSA-N. The full InChI is InChI=1S/C29H34ClN3O2/c1-35-25-16-12-22(13-17-25)27(32-18-6-3-7-19-32)28-31-26(20-21-10-14-23(30)15-11-21)29(34)33(28)24-8-4-2-5-9-24/h10-17,20,24,27H,2-9,18-19H2,1H3/b26-20-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one has a molecular weight of 492.06 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-cyclohexyl-2-[(4-methoxyphenyl)-piperidin-1-ylmethyl]imidazol-4-one is sourced from PubChem (CID 102144748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).