benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C34H36N6O5 — CID 67030608

About benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 67030608) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 67030608
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCc3ccccc3)c2C1)c1ccccc1
• InChI: InChI=1S/C34H36N6O5/c1-37-17-19-38(20-18-37)27-15-13-26(14-16-27)32(41)35-31-28-21-39(33(42)30(44-2)25-11-7-4-8-12-25)22-29(28)40(36-31)34(43)45-23-24-9-5-3-6-10-24/h3-16,30H,17-23H2,1-2H3,(H,35,36,41)/t30-/m1/s1
• InChIKey: UXJFABXWSYMLHF-SSEXGKCCSA-N
• XLogP: 4.30
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 67030608) is benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCc3ccccc3)c2C1)c1ccccc1.

What is the InChIKey of benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is UXJFABXWSYMLHF-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-37-17-19-38(20-18-37)27-15-13-26(14-16-27)32(41)35-31-28-21-39(33(42)30(44-2)25-11-7-4-8-12-25)22-29(28)40(36-31)34(43)45-23-24-9-5-3-6-10-24/h3-16,30H,17-23H2,1-2H3,(H,35,36,41)/t30-/m1/s1.

What are the key properties of benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).