3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C22H34FN5O6 — CID 166931157

About 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 166931157) has the molecular formula C22H34FN5O6 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 166931157
• Molecular Formula: C22H34FN5O6
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)Nc1nn(C(=O)OCCCOC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C
• InChI: InChI=1S/C22H34FN5O6/c1-6-33-19(30)24-17-15-14-27(18(29)22(23)8-10-26(4)11-9-22)21(2,3)16(15)28(25-17)20(31)34-13-7-12-32-5/h6-14H2,1-5H3,(H,24,25,30)
• InChIKey: DETDZOLDTCNWAB-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 166931157) is 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)Nc1nn(C(=O)OCCCOC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C.

What is the InChIKey of 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is DETDZOLDTCNWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O6/c1-6-33-19(30)24-17-15-14-27(18(29)22(23)8-10-26(4)11-9-22)21(2,3)16(15)28(25-17)20(31)34-13-7-12-32-5/h6-14H2,1-5H3,(H,24,25,30).

What are the key properties of 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 166931157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).