formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide

C20H29N7O5 — CID 171708873

About formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide

formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide (PubChem CID 171708873) has the molecular formula C20H29N7O5 and a molecular weight of 447.50 g/mol. Its IUPAC name is formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
• PubChem CID: 171708873
• Molecular Formula: C20H29N7O5
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.22
• IUPAC Name: formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
• SMILES: C[C@]1(NC(=O)c2cnccn2)CCOC2(CCN(CCn3cnnc3)CC2)[C@@H]1O.O=CO
• InChI: InChI=1S/C19H27N7O3.CH2O2/c1-18(24-16(27)15-12-20-5-6-21-15)4-11-29-19(17(18)28)2-7-25(8-3-19)9-10-26-13-22-23-14-26;2-1-3/h5-6,12-14,17,28H,2-4,7-11H2,1H3,(H,24,27);1H,(H,2,3)/t17-,18+;/m1./s1
• InChIKey: RJKKHJDECBCFOS-URBRKQAFSA-N
• XLogP: -0.43
• TPSA: 155.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide?

The IUPAC name of formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide (CID 171708873) is formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide is C[C@]1(NC(=O)c2cnccn2)CCOC2(CCN(CCn3cnnc3)CC2)[C@@H]1O.O=CO.

What is the InChIKey of formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide?

The InChIKey is RJKKHJDECBCFOS-URBRKQAFSA-N. The full InChI is InChI=1S/C19H27N7O3.CH2O2/c1-18(24-16(27)15-12-20-5-6-21-15)4-11-29-19(17(18)28)2-7-25(8-3-19)9-10-26-13-22-23-14-26;2-1-3/h5-6,12-14,17,28H,2-4,7-11H2,1H3,(H,24,27);1H,(H,2,3)/t17-,18+;/m1./s1.

What are the key properties of formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide?

formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 171708873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).