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

C20H30N6O6 — CID 171707751

IUPACformic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@]2(C)CC3(CCN(Cc4nncn4C)CC3)OC[C@H]2O)co1.O=CO
InChIInChI=1S/C19H28N6O4.CH2O2/c1-13-21-14(9-28-13)17(27)22-18(2)11-19(29-10-15(18)26)4-6-25(7-5-19)8-16-23-20-12-24(16)3;2-1-3/h9,12,15,26H,4-8,10-11H2,1-3H3,(H,22,27);1H,(H,2,3)/t15-,18-;/m1./s1
InChIKeyFLTNHIUDXRMAEF-KQKCUOLZSA-N
MW450.50 g/mol
LogP0.12
Rot. Bonds4

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

formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 171707751) has the molecular formula C20H30N6O6 and a molecular weight of 450.50 g/mol. Its IUPAC name is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID171707751
Molecular FormulaC20H30N6O6
Molecular Weight450.50 g/mol
Exact Mass450.22
IUPAC Nameformic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@]2(C)CC3(CCN(Cc4nncn4C)CC3)OC[C@H]2O)co1.O=CO
InChIInChI=1S/C19H28N6O4.CH2O2/c1-13-21-14(9-28-13)17(27)22-18(2)11-19(29-10-15(18)26)4-6-25(7-5-19)8-16-23-20-12-24(16)3;2-1-3/h9,12,15,26H,4-8,10-11H2,1-3H3,(H,22,27);1H,(H,2,3)/t15-,18-;/m1./s1
InChIKeyFLTNHIUDXRMAEF-KQKCUOLZSA-N
XLogP0.12
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide (CID 171707751) is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)N[C@]2(C)CC3(CCN(Cc4nncn4C)CC3)OC[C@H]2O)co1.O=CO.
What is the InChIKey of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is FLTNHIUDXRMAEF-KQKCUOLZSA-N. The full InChI is InChI=1S/C19H28N6O4.CH2O2/c1-13-21-14(9-28-13)17(27)22-18(2)11-19(29-10-15(18)26)4-6-25(7-5-19)8-16-23-20-12-24(16)3;2-1-3/h9,12,15,26H,4-8,10-11H2,1-3H3,(H,22,27);1H,(H,2,3)/t15-,18-;/m1./s1.
What are the key properties of formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171707751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).