(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine

C37H57N5 — CID 142511096

About (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine

(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine (PubChem CID 142511096) has the molecular formula C37H57N5 and a molecular weight of 571.90 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
• PubChem CID: 142511096
• Molecular Formula: C37H57N5
• Molecular Weight: 571.90 g/mol
• Exact Mass: 571.46
• IUPAC Name: (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CCC(CN4CCCC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C27H37N5.C10H20/c1-20(2)21(3)16-25(28-5)26-17-22(4)32-19-24(8-9-27(32)29-26)31-14-10-23(11-15-31)18-30-12-6-7-13-30;1-5-7-8-10(4)9(3)6-2/h8-9,16-17,19,23H,1,4,6-7,10-15,18H2,2-3,5H3;8-9H,5-7H2,1-4H3/b21-16+,28-25+;10-8-
• InChIKey: IEHHHUWIWBCCSN-ANUPBGFXSA-N
• XLogP: 8.69
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.90
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine?

The IUPAC name of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine (CID 142511096) is (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine.

What is the SMILES notation for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine?

The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CCC(CN4CCCC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine?

The InChIKey is IEHHHUWIWBCCSN-ANUPBGFXSA-N. The full InChI is InChI=1S/C27H37N5.C10H20/c1-20(2)21(3)16-25(28-5)26-17-22(4)32-19-24(8-9-27(32)29-26)31-14-10-23(11-15-31)18-30-12-6-7-13-30;1-5-7-8-10(4)9(3)6-2/h8-9,16-17,19,23H,1,4,6-7,10-15,18H2,2-3,5H3;8-9H,5-7H2,1-4H3/b21-16+,28-25+;10-8-.

What are the key properties of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine?

(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine has a molecular weight of 571.90 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 142511096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).