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

C21H21N5O4S — CID 147262875

IUPAC5-[(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
SMILESCC(C)S(=O)(=O)N1CC2[C@H](C)C1C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N12
InChIInChI=1S/C21H21N5O4S/c1-11(2)31(29,30)24-10-16-12(3)18(24)19-20(27)26(21(28)25(16)19)15-7-6-13(9-22)17-14(15)5-4-8-23-17/h4-8,11-12,16,18-19H,10H2,1-3H3/t12-,16?,18?,19?/m0/s1
InChIKeyCOXISTAYWYOUOZ-IIIFIKOXSA-N
MW439.50 g/mol
LogP1.68
Rot. Bonds3

About 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

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 (PubChem CID 147262875) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID147262875
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name5-[(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
SMILESCC(C)S(=O)(=O)N1CC2[C@H](C)C1C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N12
InChIInChI=1S/C21H21N5O4S/c1-11(2)31(29,30)24-10-16-12(3)18(24)19-20(27)26(21(28)25(16)19)15-7-6-13(9-22)17-14(15)5-4-8-23-17/h4-8,11-12,16,18-19H,10H2,1-3H3/t12-,16?,18?,19?/m0/s1
InChIKeyCOXISTAYWYOUOZ-IIIFIKOXSA-N
XLogP1.68
TPSA114.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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-[(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-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 142267027
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
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(3aS,4S,5S,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463714
5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463713
5-[(2R,6R)-2-(1-hydroxypropyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007097
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)N1CC2[C@H](C)C1C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is COXISTAYWYOUOZ-IIIFIKOXSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-11(2)31(29,30)24-10-16-12(3)18(24)19-20(27)26(21(28)25(16)19)15-7-6-13(9-22)17-14(15)5-4-8-23-17/h4-8,11-12,16,18-19H,10H2,1-3H3/t12-,16?,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.50 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147262875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).