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

C22H31N5O4 — CID 155972738

IUPAC2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(c3nnc4ccccn34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H29N5O2.CH2O2/c1-3-14(4-2)19(27)22-11-15-16-12-25(13-21(16)9-8-17(15)28-21)20-24-23-18-7-5-6-10-26(18)20;2-1-3/h5-7,10,14-17H,3-4,8-9,11-13H2,1-2H3,(H,22,27);1H,(H,2,3)/t15-,16+,17+,21+;/m0./s1
InChIKeySSWZCNOEFPXLKK-QSFXVJEKSA-N
MW429.52 g/mol
LogP1.97
Rot. Bonds6

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

2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid (PubChem CID 155972738) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid.

Molecular Properties

Compound Name2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
PubChem CID155972738
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(c3nnc4ccccn34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H29N5O2.CH2O2/c1-3-14(4-2)19(27)22-11-15-16-12-25(13-21(16)9-8-17(15)28-21)20-24-23-18-7-5-6-10-26(18)20;2-1-3/h5-7,10,14-17H,3-4,8-9,11-13H2,1-2H3,(H,22,27);1H,(H,2,3)/t15-,16+,17+,21+;/m0./s1
InChIKeySSWZCNOEFPXLKK-QSFXVJEKSA-N
XLogP1.97
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155499516
N-[[(1S,5S,6R,7R)-3-(5-ethylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155508406
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid
CID 171322315
(E)-N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 169418383
N-[[(1S,5S,6R,7R)-3-(2-ethylbutanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 155502595
N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
CID 171338743
4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
CID 155507548
N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
CID 171338650
formic acid;N-[[(1S,5S,6R,7R)-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 163334516
5-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155918675
N-[[(1S,5S,6R,7R)-3-(3-methylfuran-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155497148

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid (CID 155972738) is 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid.
What is the SMILES notation for 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The canonical SMILES for 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid is CCC(CC)C(=O)NC[C@H]1[C@H]2CN(c3nnc4ccccn34)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
The InChIKey is SSWZCNOEFPXLKK-QSFXVJEKSA-N. The full InChI is InChI=1S/C21H29N5O2.CH2O2/c1-3-14(4-2)19(27)22-11-15-16-12-25(13-21(16)9-8-17(15)28-21)20-24-23-18-7-5-6-10-26(18)20;2-1-3/h5-7,10,14-17H,3-4,8-9,11-13H2,1-2H3,(H,22,27);1H,(H,2,3)/t15-,16+,17+,21+;/m0./s1.
What are the key properties of 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid?
2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid has a molecular weight of 429.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(1S,5S,6R,7R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid is sourced from PubChem (CID 155972738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).