1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C30H28ClN7O4 — CID 22291634

About 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291634) has the molecular formula C30H28ClN7O4 and a molecular weight of 586.05 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291634
• Molecular Formula: C30H28ClN7O4
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.19
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1
• InChI: InChI=1S/C30H28ClN7O4/c1-36-10-12-37(13-11-36)25-9-7-22(31)27(34-25)30(40)33-18-4-2-17-3-6-20-26(29(32)39)35-38(28(20)21(17)14-18)19-5-8-23-24(15-19)42-16-41-23/h2,4-5,7-9,14-15H,3,6,10-13,16H2,1H3,(H2,32,39)(H,33,40)
• InChIKey: MJTUIJUSFZYMLG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291634) is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is MJTUIJUSFZYMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O4/c1-36-10-12-37(13-11-36)25-9-7-22(31)27(34-25)30(40)33-18-4-2-17-3-6-20-26(29(32)39)35-38(28(20)21(17)14-18)19-5-8-23-24(15-19)42-16-41-23/h2,4-5,7-9,14-15H,3,6,10-13,16H2,1H3,(H2,32,39)(H,33,40).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).