formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide

C21H27N5O6 — CID 171339730

IUPACformic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(CC(=O)N2C[C@@H]3[C@H](CNC(=O)c4ccnn4C)[C@H]4CC[C@]3(C2)O4)on1.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c1-12-7-13(29-23-12)8-18(26)25-10-15-14(17-3-5-20(15,11-25)28-17)9-21-19(27)16-4-6-22-24(16)2;2-1-3/h4,6-7,14-15,17H,3,5,8-11H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1
InChIKeyBWALFKYXJJHQFX-ZJQPJNKMSA-N
MW445.48 g/mol
LogP0.40
Rot. Bonds5

About formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide

formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide (PubChem CID 171339730) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Nameformic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
PubChem CID171339730
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Nameformic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(CC(=O)N2C[C@@H]3[C@H](CNC(=O)c4ccnn4C)[C@H]4CC[C@]3(C2)O4)on1.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c1-12-7-13(29-23-12)8-18(26)25-10-15-14(17-3-5-20(15,11-25)28-17)9-21-19(27)16-4-6-22-24(16)2;2-1-3/h4,6-7,14-15,17H,3,5,8-11H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1
InChIKeyBWALFKYXJJHQFX-ZJQPJNKMSA-N
XLogP0.40
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide (CID 171339730) is formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide is Cc1cc(CC(=O)N2C[C@@H]3[C@H](CNC(=O)c4ccnn4C)[C@H]4CC[C@]3(C2)O4)on1.O=CO.
What is the InChIKey of formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is BWALFKYXJJHQFX-ZJQPJNKMSA-N. The full InChI is InChI=1S/C20H25N5O4.CH2O2/c1-12-7-13(29-23-12)8-18(26)25-10-15-14(17-3-5-20(15,11-25)28-17)9-21-19(27)16-4-6-22-24(16)2;2-1-3/h4,6-7,14-15,17H,3,5,8-11H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1.
What are the key properties of formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide?
formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 171339730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).