8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile

C23H25N3O5S — CID 167607398

IUPAC8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c4c(c(C#N)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C23H25N3O5S/c1-30-15-11-26-23(31-12-15)22(10-25-26)32(28,29)13-14(27)8-20-16-4-2-6-18(16)21(9-24)19-7-3-5-17(19)20/h10,15H,2-8,11-13H2,1H3
InChIKeyKOLQQOQSCIFMRG-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.73
Rot. Bonds6

About 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile

8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile (PubChem CID 167607398) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile.

Molecular Properties

Compound Name8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile
PubChem CID167607398
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c4c(c(C#N)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C23H25N3O5S/c1-30-15-11-26-23(31-12-15)22(10-25-26)32(28,29)13-14(27)8-20-16-4-2-6-18(16)21(9-24)19-7-3-5-17(19)20/h10,15H,2-8,11-13H2,1H3
InChIKeyKOLQQOQSCIFMRG-UHFFFAOYSA-N
XLogP1.73
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile?
The IUPAC name of 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile (CID 167607398) is 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile.
What is the SMILES notation for 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile?
The canonical SMILES for 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile is COC1COc2c(S(=O)(=O)CC(=O)Cc3c4c(c(C#N)c5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile?
The InChIKey is KOLQQOQSCIFMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-30-15-11-26-23(31-12-15)22(10-25-26)32(28,29)13-14(27)8-20-16-4-2-6-18(16)21(9-24)19-7-3-5-17(19)20/h10,15H,2-8,11-13H2,1H3.
What are the key properties of 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile?
8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile has a molecular weight of 455.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-2-oxopropyl]-1,2,3,5,6,7-hexahydro-s-indacene-4-carbonitrile is sourced from PubChem (CID 167607398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).