2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide

C22H26N4O3 — CID 165424147

IUPAC2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCc1cccc(CC(=O)NC[C@H]2[C@H]3CN(C(=O)c4ccn[nH]4)C[C@]34CC[C@H]2O4)c1
InChIInChI=1S/C22H26N4O3/c1-14-3-2-4-15(9-14)10-20(27)23-11-16-17-12-26(21(28)18-6-8-24-25-18)13-22(17)7-5-19(16)29-22/h2-4,6,8-9,16-17,19H,5,7,10-13H2,1H3,(H,23,27)(H,24,25)/t16-,17+,19+,22+/m0/s1
InChIKeyXGVWNQZQJNUJCP-ODULNIPZSA-N
MW394.48 g/mol
LogP1.70
Rot. Bonds5

About 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide

2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (PubChem CID 165424147) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
PubChem CID165424147
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCc1cccc(CC(=O)NC[C@H]2[C@H]3CN(C(=O)c4ccn[nH]4)C[C@]34CC[C@H]2O4)c1
InChIInChI=1S/C22H26N4O3/c1-14-3-2-4-15(9-14)10-20(27)23-11-16-17-12-26(21(28)18-6-8-24-25-18)13-22(17)7-5-19(16)29-22/h2-4,6,8-9,16-17,19H,5,7,10-13H2,1H3,(H,23,27)(H,24,25)/t16-,17+,19+,22+/m0/s1
InChIKeyXGVWNQZQJNUJCP-ODULNIPZSA-N
XLogP1.70
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide with MolForge

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Related Compounds

4,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155507272
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
3-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 154819600
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
3-methyl-N-[[(1S,5S,6R,7R)-3-(2-methylbenzoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155498490
N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
CID 155496339
N-[[(1S,5S,6R,7R)-3-[(4-methoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-phenylacetamide
CID 154823464
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
6-methyl-N-[[(1S,5S,6R,7R)-3-(4-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155912819
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 154820760
(1S,5S,6R,7R)-6-[[(4-chlorobenzoyl)amino]methyl]-N-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 155508425

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The IUPAC name of 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (CID 165424147) is 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The canonical SMILES for 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is Cc1cccc(CC(=O)NC[C@H]2[C@H]3CN(C(=O)c4ccn[nH]4)C[C@]34CC[C@H]2O4)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The InChIKey is XGVWNQZQJNUJCP-ODULNIPZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-3-2-4-15(9-14)10-20(27)23-11-16-17-12-26(21(28)18-6-8-24-25-18)13-22(17)7-5-19(16)29-22/h2-4,6,8-9,16-17,19H,5,7,10-13H2,1H3,(H,23,27)(H,24,25)/t16-,17+,19+,22+/m0/s1.
What are the key properties of 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is sourced from PubChem (CID 165424147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).