2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide

C23H31N3O2 — CID 134310636

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
SMILESCNC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(=O)[nH][nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H31N3O2/c1-16(8-6-9-17(2)14-18-15-21(27)26-25-18)11-12-20-19(22(28)24-5)10-7-13-23(20,3)4/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,24,28)(H2,25,26,27)/b9-6+,12-11+,16-8+,17-14+
InChIKeyZQPQWIFMZHODQH-VTLMDCEISA-N
MW381.52 g/mol
LogP4.42
Rot. Bonds6

About 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide

2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide (PubChem CID 134310636) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
PubChem CID134310636
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
SMILESCNC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(=O)[nH][nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H31N3O2/c1-16(8-6-9-17(2)14-18-15-21(27)26-25-18)11-12-20-19(22(28)24-5)10-7-13-23(20,3)4/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,24,28)(H2,25,26,27)/b9-6+,12-11+,16-8+,17-14+
InChIKeyZQPQWIFMZHODQH-VTLMDCEISA-N
XLogP4.42
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide with MolForge

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Related Compounds

2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
CID 134310638
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
CID 158319483
4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione
CID 134315120
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2E,4E,6E,8E)-3,7-dimethyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 127029314
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide (CID 134310636) is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide is CNC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(=O)[nH][nH]2)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide?
The InChIKey is ZQPQWIFMZHODQH-VTLMDCEISA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16(8-6-9-17(2)14-18-15-21(27)26-25-18)11-12-20-19(22(28)24-5)10-7-13-23(20,3)4/h6,8-9,11-12,14-15H,7,10,13H2,1-5H3,(H,24,28)(H2,25,26,27)/b9-6+,12-11+,16-8+,17-14+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide?
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide is sourced from PubChem (CID 134310636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).