(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C30H34N4O — CID 137370917

IUPAC(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(C#N)cc2)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C30H34N4O/c1-22(7-6-8-23(2)19-29(35)33-26-12-10-25(20-31)11-13-26)9-14-27-24(3)28(15-16-30(27,4)5)34-18-17-32-21-34/h6-14,17-19,21,28H,15-16H2,1-5H3,(H,33,35)/b8-6+,14-9+,22-7+,23-19-
InChIKeyDRDHZNXFLNDINS-GWGBLGNHSA-N
MW466.63 g/mol
LogP7.08
Rot. Bonds7

About (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 137370917) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID137370917
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(C#N)cc2)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C30H34N4O/c1-22(7-6-8-23(2)19-29(35)33-26-12-10-25(20-31)11-13-26)9-14-27-24(3)28(15-16-30(27,4)5)34-18-17-32-21-34/h6-14,17-19,21,28H,15-16H2,1-5H3,(H,33,35)/b8-6+,14-9+,22-7+,23-19-
InChIKeyDRDHZNXFLNDINS-GWGBLGNHSA-N
XLogP7.08
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 137370917) is (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(C#N)cc2)C(C)(C)CCC1n1ccnc1.
What is the InChIKey of (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is DRDHZNXFLNDINS-GWGBLGNHSA-N. The full InChI is InChI=1S/C30H34N4O/c1-22(7-6-8-23(2)19-29(35)33-26-12-10-25(20-31)11-13-26)9-14-27-24(3)28(15-16-30(27,4)5)34-18-17-32-21-34/h6-14,17-19,21,28H,15-16H2,1-5H3,(H,33,35)/b8-6+,14-9+,22-7+,23-19-.
What are the key properties of (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 466.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 137370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).