2-[4-cyclobutylidene-2-[(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

C31H40N4 — CID 142510994

About 2-[4-cyclobutylidene-2-[(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

2-[4-cyclobutylidene-2-[(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 (PubChem CID 142510994) has the molecular formula C31H40N4 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-[4-cyclobutylidene-2-[(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.

Molecular Properties

• Compound Name: 2-[4-cyclobutylidene-2-[(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
• PubChem CID: 142510994
• Molecular Formula: C31H40N4
• Molecular Weight: 468.69 g/mol
• Exact Mass: 468.33
• IUPAC Name: 2-[4-cyclobutylidene-2-[(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
• SMILES: C=C(C)/C(=C\C(=CC)C1=CC(=C2CCC2)N2C=C(N3CCN4CCC=CCC4C3)C=CC2=N1)CC
• InChI: InChI=1S/C31H40N4/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/h6-8,14-15,19-20,22,27H,3,5,9-13,16-18,21H2,1-2,4H3/b24-19-,25-6?
• InChIKey: UVFZYULYZJTMAC-ZCLYPYPGSA-N
• XLogP: 6.63
• TPSA: 22.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.69
LogP ≤ 5	6.63
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclobutylidene-2-[(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?

The IUPAC name of 2-[4-cyclobutylidene-2-[(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 (CID 142510994) is 2-[4-cyclobutylidene-2-[(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.

What is the SMILES notation for 2-[4-cyclobutylidene-2-[(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?

The canonical SMILES for 2-[4-cyclobutylidene-2-[(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 is C=C(C)/C(=C\C(=CC)C1=CC(=C2CCC2)N2C=C(N3CCN4CCC=CCC4C3)C=CC2=N1)CC.

What is the InChIKey of 2-[4-cyclobutylidene-2-[(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?

The InChIKey is UVFZYULYZJTMAC-ZCLYPYPGSA-N. The full InChI is InChI=1S/C31H40N4/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/h6-8,14-15,19-20,22,27H,3,5,9-13,16-18,21H2,1-2,4H3/b24-19-,25-6?.

What are the key properties of 2-[4-cyclobutylidene-2-[(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?

2-[4-cyclobutylidene-2-[(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 has a molecular weight of 468.69 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclobutylidene-2-[(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 is sourced from PubChem (CID 142510994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).