N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C20H26N4O3S — CID 169416266

IUPACN-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(Cc3ccnn3-c3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H26N4O3S/c1-28(25,26)22-11-17-18-13-23(14-20(18)9-7-19(17)27-20)12-16-8-10-21-24(16)15-5-3-2-4-6-15/h2-6,8,10,17-19,22H,7,9,11-14H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyWFYPQEDCTWCOFL-MTQWCTHYSA-N
MW402.52 g/mol
LogP1.40
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 169416266) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID169416266
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(Cc3ccnn3-c3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H26N4O3S/c1-28(25,26)22-11-17-18-13-23(14-20(18)9-7-19(17)27-20)12-16-8-10-21-24(16)15-5-3-2-4-6-15/h2-6,8,10,17-19,22H,7,9,11-14H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyWFYPQEDCTWCOFL-MTQWCTHYSA-N
XLogP1.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(1-methylimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 169413743
N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide
CID 155492871
N-[[(1S,5S,6R,7R)-3-[(5-methylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propane-1-sulfonamide
CID 155915788
N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494774
N-[[(1S,5S,6R,7R)-3-(4,5,6-trimethyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 155917714
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
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
2-phenoxy-N-[[(1S,5S,6R,7R)-3-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155502672
N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155492521
N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 169416266) is N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1[C@H]2CN(Cc3ccnn3-c3ccccc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is WFYPQEDCTWCOFL-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-28(25,26)22-11-17-18-13-23(14-20(18)9-7-19(17)27-20)12-16-8-10-21-24(16)15-5-3-2-4-6-15/h2-6,8,10,17-19,22H,7,9,11-14H2,1H3/t17-,18+,19+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 169416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).