1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one

C25H39NO — CID 123873395

IUPAC1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one
SMILESCC(CC1=CCC=CC=C1)CC(C)C(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C25H39NO/c1-19(17-21-12-10-8-9-11-13-21)16-20(2)23(27)22-18-26(24(3,4)5)15-14-25(22,6)7/h8-10,12-13,18-20H,11,14-17H2,1-7H3
InChIKeyUCPLKPCYUWOEIQ-UHFFFAOYSA-N
MW369.59 g/mol
LogP6.46
Rot. Bonds6

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one (PubChem CID 123873395) has the molecular formula C25H39NO and a molecular weight of 369.59 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one
PubChem CID123873395
Molecular FormulaC25H39NO
Molecular Weight369.59 g/mol
Exact Mass369.30
IUPAC Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one
SMILESCC(CC1=CCC=CC=C1)CC(C)C(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C25H39NO/c1-19(17-21-12-10-8-9-11-13-21)16-20(2)23(27)22-18-26(24(3,4)5)15-14-25(22,6)7/h8-10,12-13,18-20H,11,14-17H2,1-7H3
InChIKeyUCPLKPCYUWOEIQ-UHFFFAOYSA-N
XLogP6.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone
CID 129181363
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)decan-1-one
CID 53911464
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one
CID 54124240
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one
CID 54133814
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one
CID 54277898
2-[1-Cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
CID 90886620
(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]penta-2,4-dien-1-one
CID 117819316
1-(1-Isobutyl-4,4-dimethyl-1,4,5,6-tetrahydropyridin-3-yl)pent-4-en-1-one
CID 117824618
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)nonan-1-one
CID 117830401
(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one
CID 122484613
(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
CID 122496596

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one (CID 123873395) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one is CC(CC1=CCC=CC=C1)CC(C)C(=O)C1=CN(C(C)(C)C)CCC1(C)C.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one?
The InChIKey is UCPLKPCYUWOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO/c1-19(17-21-12-10-8-9-11-13-21)16-20(2)23(27)22-18-26(24(3,4)5)15-14-25(22,6)7/h8-10,12-13,18-20H,11,14-17H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one?
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one has a molecular weight of 369.59 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one is sourced from PubChem (CID 123873395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).