N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C28H35N7O4 — CID 24947700

About N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 24947700) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 24947700
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: COc1cccc(OC)c1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C
• InChI: InChI=1S/C28H35N7O4/c1-28(2)24-20(17-35(28)27(37)29-23-21(38-4)7-6-8-22(23)39-5)25(32-31-24)30-26(36)18-9-11-19(12-10-18)34-15-13-33(3)14-16-34/h6-12H,13-17H2,1-5H3,(H,29,37)(H2,30,31,32,36)
• InChIKey: RTKSFXDCKBMYTR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 115.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 24947700) is N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1cccc(OC)c1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C.

What is the InChIKey of N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is RTKSFXDCKBMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-28(2)24-20(17-35(28)27(37)29-23-21(38-4)7-6-8-22(23)39-5)25(32-31-24)30-26(36)18-9-11-19(12-10-18)34-15-13-33(3)14-16-34/h6-12H,13-17H2,1-5H3,(H,29,37)(H2,30,31,32,36).

What are the key properties of N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24947700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).