formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

C20H26N6O6 — CID 171339039

IUPACformic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NC[C@H]1[C@H]2CN(C(=O)c3ccno3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H24N6O4.CH2O2/c26-17(2-1-7-25-12-20-11-22-25)21-8-13-14-9-24(18(27)16-4-6-23-29-16)10-19(14)5-3-15(13)28-19;2-1-3/h4,6,11-15H,1-3,5,7-10H2,(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1
InChIKeyPRRFTZKWFIDQRL-IGWGHKSISA-N
MW446.46 g/mol
LogP0.18
Rot. Bonds7

About formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 171339039) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Nameformic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID171339039
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Nameformic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NC[C@H]1[C@H]2CN(C(=O)c3ccno3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H24N6O4.CH2O2/c26-17(2-1-7-25-12-20-11-22-25)21-8-13-14-9-24(18(27)16-4-6-23-29-16)10-19(14)5-3-15(13)28-19;2-1-3/h4,6,11-15H,1-3,5,7-10H2,(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1
InChIKeyPRRFTZKWFIDQRL-IGWGHKSISA-N
XLogP0.18
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 171339039) is formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)NC[C@H]1[C@H]2CN(C(=O)c3ccno3)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is PRRFTZKWFIDQRL-IGWGHKSISA-N. The full InChI is InChI=1S/C19H24N6O4.CH2O2/c26-17(2-1-7-25-12-20-11-22-25)21-8-13-14-9-24(18(27)16-4-6-23-29-16)10-19(14)5-3-15(13)28-19;2-1-3/h4,6,11-15H,1-3,5,7-10H2,(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1.
What are the key properties of formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 446.46 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 171339039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).