[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone

C15H22N4O4S — CID 134690332

IUPAC[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)CN1C[C@]23CN(C(=O)c4ccn[nH]4)C[C@@H](C[C@H]2S1(=O)=O)O3
InChIInChI=1S/C15H22N4O4S/c1-10(2)6-19-9-15-8-18(14(20)12-3-4-16-17-12)7-11(23-15)5-13(15)24(19,21)22/h3-4,10-11,13H,5-9H2,1-2H3,(H,16,17)/t11-,13-,15-/m1/s1
InChIKeyKJWVKALYCVABDG-UXIGCNINSA-N
MW354.43 g/mol
LogP0.06
Rot. Bonds3

About [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone

[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134690332) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID134690332
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)CN1C[C@]23CN(C(=O)c4ccn[nH]4)C[C@@H](C[C@H]2S1(=O)=O)O3
InChIInChI=1S/C15H22N4O4S/c1-10(2)6-19-9-15-8-18(14(20)12-3-4-16-17-12)7-11(23-15)5-13(15)24(19,21)22/h3-4,10-11,13H,5-9H2,1-2H3,(H,16,17)/t11-,13-,15-/m1/s1
InChIKeyKJWVKALYCVABDG-UXIGCNINSA-N
XLogP0.06
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone (CID 134690332) is [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone is CC(C)CN1C[C@]23CN(C(=O)c4ccn[nH]4)C[C@@H](C[C@H]2S1(=O)=O)O3.
What is the InChIKey of [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is KJWVKALYCVABDG-UXIGCNINSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10(2)6-19-9-15-8-18(14(20)12-3-4-16-17-12)7-11(23-15)5-13(15)24(19,21)22/h3-4,10-11,13H,5-9H2,1-2H3,(H,16,17)/t11-,13-,15-/m1/s1.
What are the key properties of [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone?
[(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 354.43 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134690332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).