5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C27H37N7O7 — CID 68989603

About 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 68989603) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
• PubChem CID: 68989603
• Molecular Formula: C27H37N7O7
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.28
• IUPAC Name: 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
• SMILES: CCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)CN(C(=O)OC(C)(C)C)C2(C)C
• InChI: InChI=1S/C27H37N7O7/c1-8-40-25(37)33-22(18-16-32(24(36)41-26(2,3)4)27(5,6)21(18)29-33)28-23(35)17-9-10-19(20(15-17)34(38)39)31-13-11-30(7)12-14-31/h9-10,15H,8,11-14,16H2,1-7H3,(H,28,35)
• InChIKey: LTNLDMMIQZMBGD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 152.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 68989603) is 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)CN(C(=O)OC(C)(C)C)C2(C)C.

What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?

The InChIKey is LTNLDMMIQZMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-8-40-25(37)33-22(18-16-32(24(36)41-26(2,3)4)27(5,6)21(18)29-33)28-23(35)17-9-10-19(20(15-17)34(38)39)31-13-11-30(7)12-14-31/h9-10,15H,8,11-14,16H2,1-7H3,(H,28,35).

What are the key properties of 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?

5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate has a molecular weight of 571.64 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 68989603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).