N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid

C22H33N5O5 — CID 171708789

About N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid

N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid (PubChem CID 171708789) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid
• PubChem CID: 171708789
• Molecular Formula: C22H33N5O5
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.25
• IUPAC Name: N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid
• SMILES: CCn1ccc(CN2CCC3(CC2)C[C@](C)(O)[C@@H](NC(=O)c2ccc[nH]2)CO3)n1.O=CO
• InChI: InChI=1S/C21H31N5O3.CH2O2/c1-3-26-10-6-16(24-26)13-25-11-7-21(8-12-25)15-20(2,28)18(14-29-21)23-19(27)17-5-4-9-22-17;2-1-3/h4-6,9-10,18,22,28H,3,7-8,11-15H2,1-2H3,(H,23,27);1H,(H,2,3)/t18-,20-;/m0./s1
• InChIKey: CNLBNQUXSUXHSK-MKSBGGEFSA-N
• XLogP: 1.24
• TPSA: 132.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid?

The IUPAC name of N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid (CID 171708789) is N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid.

What is the SMILES notation for N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid?

The canonical SMILES for N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid is CCn1ccc(CN2CCC3(CC2)C[C@](C)(O)[C@@H](NC(=O)c2ccc[nH]2)CO3)n1.O=CO.

What is the InChIKey of N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid?

The InChIKey is CNLBNQUXSUXHSK-MKSBGGEFSA-N. The full InChI is InChI=1S/C21H31N5O3.CH2O2/c1-3-26-10-6-16(24-26)13-25-11-7-21(8-12-25)15-20(2,28)18(14-29-21)23-19(27)17-5-4-9-22-17;2-1-3/h4-6,9-10,18,22,28H,3,7-8,11-15H2,1-2H3,(H,23,27);1H,(H,2,3)/t18-,20-;/m0./s1.

What are the key properties of N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid?

N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid has a molecular weight of 447.54 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid is sourced from PubChem (CID 171708789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).