N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C17H26N4O4S — CID 169419505

IUPACN-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H26N4O4S/c1-26(23,24)20-9-13-14-10-21(11-17(14)6-5-15(13)25-17)16(22)4-2-3-12-7-18-19-8-12/h7-8,13-15,20H,2-6,9-11H2,1H3,(H,18,19)/t13-,14+,15+,17+/m0/s1
InChIKeyPSGWJTBTULLMOC-KLZNWCGWSA-N
MW382.49 g/mol
LogP0.29
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 169419505) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID169419505
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C17H26N4O4S/c1-26(23,24)20-9-13-14-10-21(11-17(14)6-5-15(13)25-17)16(22)4-2-3-12-7-18-19-8-12/h7-8,13-15,20H,2-6,9-11H2,1H3,(H,18,19)/t13-,14+,15+,17+/m0/s1
InChIKeyPSGWJTBTULLMOC-KLZNWCGWSA-N
XLogP0.29
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 169419505) is N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-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-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-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(C(=O)CCCc3cn[nH]c3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is PSGWJTBTULLMOC-KLZNWCGWSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-26(23,24)20-9-13-14-10-21(11-17(14)6-5-15(13)25-17)16(22)4-2-3-12-7-18-19-8-12/h7-8,13-15,20H,2-6,9-11H2,1H3,(H,18,19)/t13-,14+,15+,17+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 169419505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).