9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide

C25H33N7O — CID 75096155

IUPAC9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1nnnn1C
InChIInChI=1S/C25H33N7O/c1-18(8-7-9-19(2)16-23(33)27-24-28-29-30-31(24)6)10-11-21-20(3)22(12-13-25(21,4)5)32-15-14-26-17-32/h7-11,14-17,22H,12-13H2,1-6H3,(H,27,28,30,33)
InChIKeyDBMQBEHLLNUKIS-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.73
Rot. Bonds7

About 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide

9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide (PubChem CID 75096155) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide
PubChem CID75096155
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1nnnn1C
InChIInChI=1S/C25H33N7O/c1-18(8-7-9-19(2)16-23(33)27-24-28-29-30-31(24)6)10-11-21-20(3)22(12-13-25(21,4)5)32-15-14-26-17-32/h7-11,14-17,22H,12-13H2,1-6H3,(H,27,28,30,33)
InChIKeyDBMQBEHLLNUKIS-UHFFFAOYSA-N
XLogP4.73
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide with MolForge

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Related Compounds

ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
CID 123992239
N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 75095987
(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
(2Z,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11304601
(2E,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11373414
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide
CID 45137370
(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 45137366
(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 143964052
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide
CID 45138733
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one
CID 45138588
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204

Frequently Asked Questions

What is the IUPAC name of 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide (CID 75096155) is 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)C(n2ccnc2)CCC1(C)C)=CC=CC(C)=CC(=O)Nc1nnnn1C.
What is the InChIKey of 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is DBMQBEHLLNUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-18(8-7-9-19(2)16-23(33)27-24-28-29-30-31(24)6)10-11-21-20(3)22(12-13-25(21,4)5)32-15-14-26-17-32/h7-11,14-17,22H,12-13H2,1-6H3,(H,27,28,30,33).
What are the key properties of 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide?
9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 447.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 75096155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).