2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne

C40H54N4 — CID 142510993

About 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne

2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne (PubChem CID 142510993) has the molecular formula C40H54N4 and a molecular weight of 590.90 g/mol. Its IUPAC name is 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne.

Molecular Properties

• Compound Name: 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
• PubChem CID: 142510993
• Molecular Formula: C40H54N4
• Molecular Weight: 590.90 g/mol
• Exact Mass: 590.43
• IUPAC Name: 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
• SMILES: C#C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)C1=CC(=C2CCC2)N2C=C(N3CCN4CCC=CCC4C3)C=CC2=N1)CC
• InChI: InChI=1S/C31H40N4.C9H14/c1-5-24(23(3)4)19-25(6-2)29-20-30(26-11-10-12-26)35-22-28(14-15-31(35)32-29)34-18-17-33-16-9-7-8-13-27(33)21-34;1-5-7-9(4)8(3)6-2/h6-8,14-15,19-20,22,27H,3,5,9-13,16-18,21H2,1-2,4H3;1,7-8H,6H2,2-4H3/b24-19-,25-6+;9-7-
• InChIKey: REEYPCYXLUMAKN-LWJJPZTASA-N
• XLogP: 9.24
• TPSA: 22.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne?

The IUPAC name of 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne (CID 142510993) is 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne.

What is the SMILES notation for 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne?

The canonical SMILES for 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne is C#C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)C1=CC(=C2CCC2)N2C=C(N3CCN4CCC=CCC4C3)C=CC2=N1)CC.

What is the InChIKey of 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne?

The InChIKey is REEYPCYXLUMAKN-LWJJPZTASA-N. The full InChI is InChI=1S/C31H40N4.C9H14/c1-5-24(23(3)4)19-25(6-2)29-20-30(26-11-10-12-26)35-22-28(14-15-31(35)32-29)34-18-17-33-16-9-7-8-13-27(33)21-34;1-5-7-9(4)8(3)6-2/h6-8,14-15,19-20,22,27H,3,5,9-13,16-18,21H2,1-2,4H3;1,7-8H,6H2,2-4H3/b24-19-,25-6+;9-7-.

What are the key properties of 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne?

2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne has a molecular weight of 590.90 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne is sourced from PubChem (CID 142510993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).