(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

C27H37N5 — CID 142511097

About (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

(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 142511097) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (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: (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: 142511097
• Molecular Formula: C27H37N5
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: (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
• InChI: InChI=1S/C27H37N5/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/h8-9,16-17,19,23H,1,4,6-7,10-15,18H2,2-3,5H3/b21-16+,28-25+
• InChIKey: HZOVUDCSGDDBBK-WBXJHTTOSA-N
• XLogP: 4.91
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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 (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 142511097) is (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 (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 (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.

What is the InChIKey of (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 HZOVUDCSGDDBBK-WBXJHTTOSA-N. The full InChI is InChI=1S/C27H37N5/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/h8-9,16-17,19,23H,1,4,6-7,10-15,18H2,2-3,5H3/b21-16+,28-25+.

What are the key properties of (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?

(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 431.63 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 142511097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).