(3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C35H54N4O — CID 142511108

About (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

(3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511108) has the molecular formula C35H54N4O and a molecular weight of 546.84 g/mol. Its IUPAC name is (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511108
• Molecular Formula: C35H54N4O
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.43
• IUPAC Name: (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C(C)/C(C)=C\CCC.CCC(C)/C(C)=C\CCC/C=C(\C)c1cc(=O)n2cc(N3CCN[C@@H](C)C3)ccc2n1
• InChI: InChI=1S/C26H38N4O.C9H16/c1-6-19(2)20(3)10-8-7-9-11-21(4)24-16-26(31)30-18-23(12-13-25(30)28-24)29-15-14-27-22(5)17-29;1-5-6-7-9(4)8(2)3/h10-13,16,18-19,22,27H,6-9,14-15,17H2,1-5H3;7H,2,5-6H2,1,3-4H3/b20-10-,21-11+;9-7-/t19?,22-;/m0./s1
• InChIKey: QEHZPEAOSPJKAG-IWFGNAHKSA-N
• XLogP: 8.37
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511108) is (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(C)/C(C)=C\CCC.CCC(C)/C(C)=C\CCC/C=C(\C)c1cc(=O)n2cc(N3CCN[C@@H](C)C3)ccc2n1.

What is the InChIKey of (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is QEHZPEAOSPJKAG-IWFGNAHKSA-N. The full InChI is InChI=1S/C26H38N4O.C9H16/c1-6-19(2)20(3)10-8-7-9-11-21(4)24-16-26(31)30-18-23(12-13-25(30)28-24)29-15-14-27-22(5)17-29;1-5-6-7-9(4)8(2)3/h10-13,16,18-19,22,27H,6-9,14-15,17H2,1-5H3;7H,2,5-6H2,1,3-4H3/b20-10-,21-11+;9-7-/t19?,22-;/m0./s1.

What are the key properties of (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

(3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 546.84 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-2,3-dimethylhepta-1,3-diene;2-[(2E,7Z)-8,9-dimethylundeca-2,7-dien-2-yl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).