5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide

About 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide

5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide (PubChem CID 166774231) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name	5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
PubChem CID	166774231
Molecular Formula	C30H37N7O
Molecular Weight	511.67 g/mol
Exact Mass	511.31
IUPAC Name	5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
SMILES	C=C(/C=C\C(=C/C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCN(C)CC4)c3)cc12)N1CCCC1
InChI	InChI=1S/C30H37N7O/c1-4-26(9-7-22(2)37-11-5-6-12-37)32-30(38)29-27-18-24(8-10-28(27)33-34-29)25-17-23(19-31-20-25)21-36-15-13-35(3)14-16-36/h4,7-10,17-20H,2,5-6,11-16,21H2,1,3H3,(H,32,38)(H,33,34)/b9-7-,26-4+
InChIKey	XKYVGJQMNRIEHX-DCZIAIGLSA-N
XLogP	4.17
TPSA	80.39 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide (CID 166774231) is 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide is C=C(/C=C\C(=C/C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCN(C)CC4)c3)cc12)N1CCCC1.

What is the InChIKey of 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The InChIKey is XKYVGJQMNRIEHX-DCZIAIGLSA-N. The full InChI is InChI=1S/C30H37N7O/c1-4-26(9-7-22(2)37-11-5-6-12-37)32-30(38)29-27-18-24(8-10-28(27)33-34-29)25-17-23(19-31-20-25)21-36-15-13-35(3)14-16-36/h4,7-10,17-20H,2,5-6,11-16,21H2,1,3H3,(H,32,38)(H,33,34)/b9-7-,26-4+.

What are the key properties of 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 166774231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).