formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide

C21H27N5O6 — CID 171330793

IUPACformic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4noc(C)n4)C[C@]34CC[C@H]2O4)cn1.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c1-12-23-17(24-29-12)10-25-9-15-14(16-5-6-20(15,11-25)28-16)8-22-19(26)13-3-4-18(27-2)21-7-13;2-1-3/h3-4,7,14-16H,5-6,8-11H2,1-2H3,(H,22,26);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1
InChIKeyWGBNPQCKEPQBOT-WNUBXNRDSA-N
MW445.48 g/mol
LogP0.89
Rot. Bonds6

About formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide

formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide (PubChem CID 171330793) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameformic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
PubChem CID171330793
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Nameformic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4noc(C)n4)C[C@]34CC[C@H]2O4)cn1.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c1-12-23-17(24-29-12)10-25-9-15-14(16-5-6-20(15,11-25)28-16)8-22-19(26)13-3-4-18(27-2)21-7-13;2-1-3/h3-4,7,14-16H,5-6,8-11H2,1-2H3,(H,22,26);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1
InChIKeyWGBNPQCKEPQBOT-WNUBXNRDSA-N
XLogP0.89
TPSA139.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide (CID 171330793) is formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide is COc1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4noc(C)n4)C[C@]34CC[C@H]2O4)cn1.O=CO.
What is the InChIKey of formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The InChIKey is WGBNPQCKEPQBOT-WNUBXNRDSA-N. The full InChI is InChI=1S/C20H25N5O4.CH2O2/c1-12-23-17(24-29-12)10-25-9-15-14(16-5-6-20(15,11-25)28-16)8-22-19(26)13-3-4-18(27-2)21-7-13;2-1-3/h3-4,7,14-16H,5-6,8-11H2,1-2H3,(H,22,26);1H,(H,2,3)/t14-,15+,16+,20+;/m0./s1.
What are the key properties of formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-methoxy-N-[[(1S,5S,6R,7R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 171330793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).