2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene

C33H50N4O — CID 142511021

IUPAC2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene
SMILESC=C/C(C)=C\CCC.CCC(C)/C(C)=C\CCC/C=C(\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C25H36N4O.C8H14/c1-5-19(2)20(3)9-7-6-8-10-21(4)23-17-25(30)29-18-22(11-12-24(29)27-23)28-15-13-26-14-16-28;1-4-6-7-8(3)5-2/h9-12,17-19,26H,5-8,13-16H2,1-4H3;5,7H,2,4,6H2,1,3H3/b20-9-,21-10+;8-7-
InChIKeyHENLYZKHBOBVKZ-GMNRAMHDSA-N
MW518.79 g/mol
LogP7.59
Rot. Bonds11

About 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene

2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene (PubChem CID 142511021) has the molecular formula C33H50N4O and a molecular weight of 518.79 g/mol. Its IUPAC name is 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene.

Molecular Properties

Compound Name2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene
PubChem CID142511021
Molecular FormulaC33H50N4O
Molecular Weight518.79 g/mol
Exact Mass518.40
IUPAC Name2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene
SMILESC=C/C(C)=C\CCC.CCC(C)/C(C)=C\CCC/C=C(\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C25H36N4O.C8H14/c1-5-19(2)20(3)9-7-6-8-10-21(4)23-17-25(30)29-18-22(11-12-24(29)27-23)28-15-13-26-14-16-28;1-4-6-7-8(3)5-2/h9-12,17-19,26H,5-8,13-16H2,1-4H3;5,7H,2,4,6H2,1,3H3/b20-9-,21-10+;8-7-
InChIKeyHENLYZKHBOBVKZ-GMNRAMHDSA-N
XLogP7.59
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene?
The IUPAC name of 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene (CID 142511021) is 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene.
What is the SMILES notation for 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene?
The canonical SMILES for 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene is C=C/C(C)=C\CCC.CCC(C)/C(C)=C\CCC/C=C(\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1.
What is the InChIKey of 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene?
The InChIKey is HENLYZKHBOBVKZ-GMNRAMHDSA-N. The full InChI is InChI=1S/C25H36N4O.C8H14/c1-5-19(2)20(3)9-7-6-8-10-21(4)23-17-25(30)29-18-22(11-12-24(29)27-23)28-15-13-26-14-16-28;1-4-6-7-8(3)5-2/h9-12,17-19,26H,5-8,13-16H2,1-4H3;5,7H,2,4,6H2,1,3H3/b20-9-,21-10+;8-7-.
What are the key properties of 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene?
2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene has a molecular weight of 518.79 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(3Z)-3-methylhepta-1,3-diene is sourced from PubChem (CID 142511021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).