1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one

C20H30N2O — CID 70401560

IUPAC1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1C=C(N)C=CC1
InChIInChI=1S/C20H30N2O/c1-16(2)8-5-9-17(3)10-6-11-18(4)14-20(23)22-13-7-12-19(21)15-22/h7-8,10,12,14-15H,5-6,9,11,13,21H2,1-4H3
InChIKeyYPFUPESVJYXRAJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.60
Rot. Bonds7

About 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one

1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one (PubChem CID 70401560) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
PubChem CID70401560
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1C=C(N)C=CC1
InChIInChI=1S/C20H30N2O/c1-16(2)8-5-9-17(3)10-6-11-18(4)14-20(23)22-13-7-12-19(21)15-22/h7-8,10,12,14-15H,5-6,9,11,13,21H2,1-4H3
InChIKeyYPFUPESVJYXRAJ-UHFFFAOYSA-N
XLogP4.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7,11-trimethyl-1-morpholin-4-yldodeca-2,6,10-trien-1-one
CID 6320518
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 70403245
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
(2E,6E,10E,14E)-1-(3-hydroxypiperidin-1-yl)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70401551
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The IUPAC name of 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one (CID 70401560) is 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one.
What is the SMILES notation for 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The canonical SMILES for 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one is CC(C)=CCCC(C)=CCCC(C)=CC(=O)N1C=C(N)C=CC1.
What is the InChIKey of 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The InChIKey is YPFUPESVJYXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-16(2)8-5-9-17(3)10-6-11-18(4)14-20(23)22-13-7-12-19(21)15-22/h7-8,10,12,14-15H,5-6,9,11,13,21H2,1-4H3.
What are the key properties of 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one has a molecular weight of 314.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2H-pyridin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one is sourced from PubChem (CID 70401560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).