5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

C18H15N5O4S — CID 91217275

IUPAC5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
SMILESCS(=O)(=O)N1C[C@H]2CC1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12
InChIInChI=1S/C18H15N5O4S/c1-28(26,27)21-9-11-7-14(21)16-17(24)23(18(25)22(11)16)13-5-4-10(8-19)15-12(13)3-2-6-20-15/h2-6,11,14,24H,7,9H2,1H3/t11-,14?/m1/s1
InChIKeyCJVAVPBGHANYQQ-YNODCEANSA-N
MW397.42 g/mol
LogP1.03
Rot. Bonds2

About 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (PubChem CID 91217275) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
PubChem CID91217275
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
SMILESCS(=O)(=O)N1C[C@H]2CC1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12
InChIInChI=1S/C18H15N5O4S/c1-28(26,27)21-9-11-7-14(21)16-17(24)23(18(25)22(11)16)13-5-4-10(8-19)15-12(13)3-2-6-20-15/h2-6,11,14,24H,7,9H2,1H3/t11-,14?/m1/s1
InChIKeyCJVAVPBGHANYQQ-YNODCEANSA-N
XLogP1.03
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91259213
(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91534570
5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717
propan-2-yl (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91002904
(4-methoxyphenyl) (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90888375
5-[(1R)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91571936
5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91300418
2-chloro-4-[8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 90752602
tert-butyl (1S,7S)-4-(4-cyanonaphthalen-1-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91158285
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
(1S,6S,7S)-4-(8-cyanoquinolin-5-yl)-N,N-dimethyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-sulfonamide
CID 23599112
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (CID 91217275) is 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is CS(=O)(=O)N1C[C@H]2CC1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12.
What is the InChIKey of 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?
The InChIKey is CJVAVPBGHANYQQ-YNODCEANSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-28(26,27)21-9-11-7-14(21)16-17(24)23(18(25)22(11)16)13-5-4-10(8-19)15-12(13)3-2-6-20-15/h2-6,11,14,24H,7,9H2,1H3/t11-,14?/m1/s1.
What are the key properties of 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?
5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile has a molecular weight of 397.42 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91217275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).