N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H30N6O4 — CID 173040407

About N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 173040407) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 173040407
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C=O)c2C1)c1ccccc1
• InChI: InChI=1S/C27H30N6O4/c1-30-12-14-31(15-13-30)21-10-8-20(9-11-21)26(35)28-25-22-16-32(17-23(22)33(18-34)29-25)27(36)24(37-2)19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3,(H,28,29,35)/t24-/m1/s1
• InChIKey: RSAKTFSAZTXPMZ-XMMPIXPASA-N
• XLogP: 2.16
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 173040407) is N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C=O)c2C1)c1ccccc1.

What is the InChIKey of N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is RSAKTFSAZTXPMZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N6O4/c1-30-12-14-31(15-13-30)21-10-8-20(9-11-21)26(35)28-25-22-16-32(17-23(22)33(18-34)29-25)27(36)24(37-2)19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3,(H,28,29,35)/t24-/m1/s1.

What are the key properties of N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 502.58 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-formyl-5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 173040407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).