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

C31H36N4O — CID 143964068

IUPAC(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-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)CCC1Cn1ccnc1
InChIInChI=1S/C31H36N4O/c1-23(7-6-8-24(2)19-30(36)34-28-12-10-26(20-32)11-13-28)9-14-29-25(3)27(15-16-31(29,4)5)21-35-18-17-33-22-35/h6-14,17-19,22,27H,15-16,21H2,1-5H3,(H,34,36)/b8-6+,14-9+,23-7+,24-19+
InChIKeyDCJADWPEEKTLTO-YGNLBDAKSA-N
MW480.66 g/mol
LogP7.15
Rot. Bonds8

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

(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 143964068) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID143964068
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-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)CCC1Cn1ccnc1
InChIInChI=1S/C31H36N4O/c1-23(7-6-8-24(2)19-30(36)34-28-12-10-26(20-32)11-13-28)9-14-29-25(3)27(15-16-31(29,4)5)21-35-18-17-33-22-35/h6-14,17-19,22,27H,15-16,21H2,1-5H3,(H,34,36)/b8-6+,14-9+,23-7+,24-19+
InChIKeyDCJADWPEEKTLTO-YGNLBDAKSA-N
XLogP7.15
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.15
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 (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 143964068) is (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-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)CCC1Cn1ccnc1.
What is the InChIKey of (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is DCJADWPEEKTLTO-YGNLBDAKSA-N. The full InChI is InChI=1S/C31H36N4O/c1-23(7-6-8-24(2)19-30(36)34-28-12-10-26(20-32)11-13-28)9-14-29-25(3)27(15-16-31(29,4)5)21-35-18-17-33-22-35/h6-14,17-19,22,27H,15-16,21H2,1-5H3,(H,34,36)/b8-6+,14-9+,23-7+,24-19+.
What are the key properties of (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 480.66 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 143964068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).