formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide

C22H32N6O5 — CID 171707112

About formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide

formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 171707112) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide
• PubChem CID: 171707112
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide
• SMILES: Cc1ncc(C(=O)N[C@]2(C)CC3(CCN(Cc4cnn(C)c4)CC3)OC[C@H]2O)cn1.O=CO
• InChI: InChI=1S/C21H30N6O3.CH2O2/c1-15-22-9-17(10-23-15)19(29)25-20(2)14-21(30-13-18(20)28)4-6-27(7-5-21)12-16-8-24-26(3)11-16;2-1-3/h8-11,18,28H,4-7,12-14H2,1-3H3,(H,25,29);1H,(H,2,3)/t18-,20-;/m1./s1
• InChIKey: QCCMCFBNNIJKLE-OVAHNPOGSA-N
• XLogP: 0.52
• TPSA: 142.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide?

The IUPAC name of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide (CID 171707112) is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide.

What is the SMILES notation for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide?

The canonical SMILES for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N[C@]2(C)CC3(CCN(Cc4cnn(C)c4)CC3)OC[C@H]2O)cn1.O=CO.

What is the InChIKey of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide?

The InChIKey is QCCMCFBNNIJKLE-OVAHNPOGSA-N. The full InChI is InChI=1S/C21H30N6O3.CH2O2/c1-15-22-9-17(10-23-15)19(29)25-20(2)14-21(30-13-18(20)28)4-6-27(7-5-21)12-16-8-24-26(3)11-16;2-1-3/h8-11,18,28H,4-7,12-14H2,1-3H3,(H,25,29);1H,(H,2,3)/t18-,20-;/m1./s1.

What are the key properties of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide?

formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 171707112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).