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

C31H30ClN7O4 — CID 46229456

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

1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 46229456) has the molecular formula C31H30ClN7O4 and a molecular weight of 600.08 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 46229456
• Molecular Formula: C31H30ClN7O4
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.20
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C31H30ClN7O4/c1-2-37-9-11-38(12-10-37)27-15-23(24(32)16-34-27)31(41)35-19-5-3-18-4-7-21-28(30(33)40)36-39(29(21)22(18)13-19)20-6-8-25-26(14-20)43-17-42-25/h3,5-6,8,13-16H,2,4,7,9-12,17H2,1H3,(H2,33,40)(H,35,41)
• InChIKey: OXVRWZILFFELDT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	3.91
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-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 46229456) is 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-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-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)c(Cl)cn2)CC1.

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

The InChIKey is OXVRWZILFFELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O4/c1-2-37-9-11-38(12-10-37)27-15-23(24(32)16-34-27)31(41)35-19-5-3-18-4-7-21-28(30(33)40)36-39(29(21)22(18)13-19)20-6-8-25-26(14-20)43-17-42-25/h3,5-6,8,13-16H,2,4,7,9-12,17H2,1H3,(H2,33,40)(H,35,41).

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

1-(1,3-benzodioxol-5-yl)-8-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 600.08 g/mol, XLogP of 3.91, 6 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-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 46229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).