5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

C29H35N7O2 — CID 135200447

About 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 135200447) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• PubChem CID: 135200447
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• SMILES: C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCCC4)nc3)c2c1)CN1CCC(O)CC1
• InChI: InChI=1S/C29H35N7O2/c1-20(15-21(17-30-2)19-35-13-9-24(37)10-14-35)22-5-7-26-25(16-22)28(34-33-26)29(38)32-23-6-8-27(31-18-23)36-11-3-4-12-36/h5-8,15-18,24,37H,2-4,9-14,19H2,1H3,(H,32,38)(H,33,34)/b20-15+,21-17+
• InChIKey: ONXNFVVCOPUEGE-UKSONLHTSA-N
• XLogP: 4.25
• TPSA: 109.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The IUPAC name of 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 135200447) is 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

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

The canonical SMILES for 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCCC4)nc3)c2c1)CN1CCC(O)CC1.

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

The InChIKey is ONXNFVVCOPUEGE-UKSONLHTSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-20(15-21(17-30-2)19-35-13-9-24(37)10-14-35)22-5-7-26-25(16-22)28(34-33-26)29(38)32-23-6-8-27(31-18-23)36-11-3-4-12-36/h5-8,15-18,24,37H,2-4,9-14,19H2,1H3,(H,32,38)(H,33,34)/b20-15+,21-17+.

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

5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-4-[(4-hydroxypiperidin-1-yl)methyl]-5-(methylideneamino)penta-2,4-dien-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 135200447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).