5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

C28H34N8O2 — CID 135200457

About 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 135200457) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• PubChem CID: 135200457
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• SMILES: C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCNCC4)nc3)c2c1)CN1CCOCC1
• InChI: InChI=1S/C28H34N8O2/c1-20(15-21(17-29-2)19-35-11-13-38-14-12-35)22-3-5-25-24(16-22)27(34-33-25)28(37)32-23-4-6-26(31-18-23)36-9-7-30-8-10-36/h3-6,15-18,30H,2,7-14,19H2,1H3,(H,32,37)(H,33,34)/b20-15+,21-17+
• InChIKey: RZLCWHIRSXAWMN-UKSONLHTSA-N
• XLogP: 2.94
• TPSA: 110.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The IUPAC name of 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 135200457) is 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCNCC4)nc3)c2c1)CN1CCOCC1.

What is the InChIKey of 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The InChIKey is RZLCWHIRSXAWMN-UKSONLHTSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-20(15-21(17-29-2)19-35-11-13-38-14-12-35)22-3-5-25-24(16-22)27(34-33-25)28(37)32-23-4-6-26(31-18-23)36-9-7-30-8-10-36/h3-6,15-18,30H,2,7-14,19H2,1H3,(H,32,37)(H,33,34)/b20-15+,21-17+.

What are the key properties of 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-(methylideneamino)-4-(morpholin-4-ylmethyl)penta-2,4-dien-2-yl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 135200457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).