(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

C19H18N6O4S — CID 23599112

IUPAC(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
SMILESCN(C)S(=O)(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N21
InChIInChI=1S/C19H18N6O4S/c1-22(2)30(28,29)23-10-12-8-15(23)17-18(26)25(19(27)24(12)17)14-6-5-11(9-20)16-13(14)4-3-7-21-16/h3-7,12,15,17H,8,10H2,1-2H3/t12-,15-,17-/m0/s1
InChIKeyWJVRQJNSDXJERO-NUTKFTJISA-N
MW426.46 g/mol
LogP0.51
Rot. Bonds3

About (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

(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 (PubChem CID 23599112) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23599112
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name(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
SMILESCN(C)S(=O)(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N21
InChIInChI=1S/C19H18N6O4S/c1-22(2)30(28,29)23-10-12-8-15(23)17-18(26)25(19(27)24(12)17)14-6-5-11(9-20)16-13(14)4-3-7-21-16/h3-7,12,15,17H,8,10H2,1-2H3/t12-,15-,17-/m0/s1
InChIKeyWJVRQJNSDXJERO-NUTKFTJISA-N
XLogP0.51
TPSA117.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599102
5-[(10S)-10-methyl-3,5-dioxo-8-propan-2-ylsulfonyl-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 147262875
5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 89226639
(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595442
5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599302
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
5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 142267027
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 22244351
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
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
(1R,6S,7R)-8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68891671

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)S(=O)(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is WJVRQJNSDXJERO-NUTKFTJISA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-22(2)30(28,29)23-10-12-8-15(23)17-18(26)25(19(27)24(12)17)14-6-5-11(9-20)16-13(14)4-3-7-21-16/h3-7,12,15,17H,8,10H2,1-2H3/t12-,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.46 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23599112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).