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

C16H24N4O4S — CID 134689329

IUPAC[(1R,5R,7R)-3-(3-methylbutyl)-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)CCN1C[C@]23CN(C(=O)c4ccn[nH]4)C[C@@H](C[C@H]2S1(=O)=O)O3
InChIInChI=1S/C16H24N4O4S/c1-11(2)4-6-20-10-16-9-19(15(21)13-3-5-17-18-13)8-12(24-16)7-14(16)25(20,22)23/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,17,18)/t12-,14-,16-/m1/s1
InChIKeyNRWMIUVHAFDYCS-XNRPHZJLSA-N
MW368.46 g/mol
LogP0.45
Rot. Bonds4

About [(1R,5R,7R)-3-(3-methylbutyl)-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-(3-methylbutyl)-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 134689329) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(1R,5R,7R)-3-(3-methylbutyl)-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-(3-methylbutyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID134689329
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name[(1R,5R,7R)-3-(3-methylbutyl)-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)CCN1C[C@]23CN(C(=O)c4ccn[nH]4)C[C@@H](C[C@H]2S1(=O)=O)O3
InChIInChI=1S/C16H24N4O4S/c1-11(2)4-6-20-10-16-9-19(15(21)13-3-5-17-18-13)8-12(24-16)7-14(16)25(20,22)23/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,17,18)/t12-,14-,16-/m1/s1
InChIKeyNRWMIUVHAFDYCS-XNRPHZJLSA-N
XLogP0.45
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5R,7R)-3-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(1H-pyrazol-5-yl)methanone (CID 134689329) is [(1R,5R,7R)-3-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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)CCN1C[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-(3-methylbutyl)-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 NRWMIUVHAFDYCS-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-11(2)4-6-20-10-16-9-19(15(21)13-3-5-17-18-13)8-12(24-16)7-14(16)25(20,22)23/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,17,18)/t12-,14-,16-/m1/s1.
What are the key properties of [(1R,5R,7R)-3-(3-methylbutyl)-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-(3-methylbutyl)-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 368.46 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,7R)-3-(3-methylbutyl)-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 134689329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).