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

C30H30ClN7O3 — CID 53323503

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

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53323503) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53323503
• Molecular Formula: C30H30ClN7O3
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.21
• IUPAC Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N5CCN(C)CC5)ncc4Cl)ccc2CC3)cc1
• InChI: InChI=1S/C30H30ClN7O3/c1-36-11-13-37(14-12-36)26-16-24(25(31)17-33-26)30(40)34-19-5-3-18-4-10-22-27(29(32)39)35-38(28(22)23(18)15-19)20-6-8-21(41-2)9-7-20/h3,5-9,15-17H,4,10-14H2,1-2H3,(H2,32,39)(H,34,40)
• InChIKey: KAXKMTNJRBHOPY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53323503) is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

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

The canonical SMILES for 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N5CCN(C)CC5)ncc4Cl)ccc2CC3)cc1.

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

The InChIKey is KAXKMTNJRBHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-36-11-13-37(14-12-36)26-16-24(25(31)17-33-26)30(40)34-19-5-3-18-4-10-22-27(29(32)39)35-38(28(22)23(18)15-19)20-6-8-21(41-2)9-7-20/h3,5-9,15-17H,4,10-14H2,1-2H3,(H2,32,39)(H,34,40).

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

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 572.07 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53323503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).