4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine

C38H55N3 — CID 142511279

About 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine

4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine (PubChem CID 142511279) has the molecular formula C38H55N3 and a molecular weight of 553.88 g/mol. Its IUPAC name is 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
• PubChem CID: 142511279
• Molecular Formula: C38H55N3
• Molecular Weight: 553.88 g/mol
• Exact Mass: 553.44
• IUPAC Name: 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
• SMILES: C=C(C)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(CC)CC3)C=CC2=N1
• InChI: InChI=1S/C38H55N3/c1-9-29(5)30(6)15-12-11-13-16-33(25-31(7)28(3)4)35-26-36(32-17-14-18-32)41-27-34(19-20-37(41)39-35)40-23-21-38(8,10-2)22-24-40/h15-16,19-20,25-27,29H,3,9-14,17-18,21-24H2,1-2,4-8H3/b30-15-,31-25+,33-16+
• InChIKey: WTIHQZZJKSHWGP-CZJWDRHWSA-N
• XLogP: 10.56
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.88
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?

The IUPAC name of 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine (CID 142511279) is 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine.

What is the SMILES notation for 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?

The canonical SMILES for 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine is C=C(C)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(CC)CC3)C=CC2=N1.

What is the InChIKey of 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?

The InChIKey is WTIHQZZJKSHWGP-CZJWDRHWSA-N. The full InChI is InChI=1S/C38H55N3/c1-9-29(5)30(6)15-12-11-13-16-33(25-31(7)28(3)4)35-26-36(32-17-14-18-32)41-27-34(19-20-37(41)39-35)40-23-21-38(8,10-2)22-24-40/h15-16,19-20,25-27,29H,3,9-14,17-18,21-24H2,1-2,4-8H3/b30-15-,31-25+,33-16+.

What are the key properties of 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?

4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine has a molecular weight of 553.88 g/mol, XLogP of 10.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 142511279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).