1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H26ClN7O4 — CID 22291750

About 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291750) has the molecular formula C29H26ClN7O4 and a molecular weight of 572.03 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291750
• Molecular Formula: C29H26ClN7O4
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
• InChI: InChI=1S/C29H26ClN7O4/c30-22-14-33-25(36-9-7-32-8-10-36)13-21(22)29(39)34-17-3-1-16-2-5-19-26(28(31)38)35-37(27(19)20(16)11-17)18-4-6-23-24(12-18)41-15-40-23/h1,3-4,6,11-14,32H,2,5,7-10,15H2,(H2,31,38)(H,34,39)
• InChIKey: FORNJZXFKZFKJC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291750) is 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is FORNJZXFKZFKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O4/c30-22-14-33-25(36-9-7-32-8-10-36)13-21(22)29(39)34-17-3-1-16-2-5-19-26(28(31)38)35-37(27(19)20(16)11-17)18-4-6-23-24(12-18)41-15-40-23/h1,3-4,6,11-14,32H,2,5,7-10,15H2,(H2,31,38)(H,34,39).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 572.03 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).