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

C22H33N3O6 — CID 171712304

IUPACN-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(Cc3nccc(OC)c3OC)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H31N3O4.CH2O2/c1-4-5-19(25)23-10-14-15-11-24(13-21(15)8-6-17(14)28-21)12-16-20(27-3)18(26-2)7-9-22-16;2-1-3/h7,9,14-15,17H,4-6,8,10-13H2,1-3H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1
InChIKeyYWKKOWSHAGCDFV-XWMAPEDISA-N
MW435.52 g/mol
LogP1.70
Rot. Bonds8

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

N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid (PubChem CID 171712304) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
PubChem CID171712304
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(Cc3nccc(OC)c3OC)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H31N3O4.CH2O2/c1-4-5-19(25)23-10-14-15-11-24(13-21(15)8-6-17(14)28-21)12-16-20(27-3)18(26-2)7-9-22-16;2-1-3/h7,9,14-15,17H,4-6,8,10-13H2,1-3H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1
InChIKeyYWKKOWSHAGCDFV-XWMAPEDISA-N
XLogP1.70
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid (CID 171712304) is N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid is CCCC(=O)NC[C@H]1[C@H]2CN(Cc3nccc(OC)c3OC)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The InChIKey is YWKKOWSHAGCDFV-XWMAPEDISA-N. The full InChI is InChI=1S/C21H31N3O4.CH2O2/c1-4-5-19(25)23-10-14-15-11-24(13-21(15)8-6-17(14)28-21)12-16-20(27-3)18(26-2)7-9-22-16;2-1-3/h7,9,14-15,17H,4-6,8,10-13H2,1-3H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid has a molecular weight of 435.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid is sourced from PubChem (CID 171712304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).