10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine

C106H99N15O9S — CID 160756295

IUPAC10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine
SMILESCC(=O)c1ccc2c(c1)OCCO2.CC(=O)c1cnn2c1ccc1ccccc12.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1.O=c1[nH]c2c(c(=O)[nH]1)CC=N2.c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2.c1cnc2[nH]ncc2c1
InChIInChI=1S/C20H22N2S.C20H14N2.C19H24N2O2.C13H10N2O.C12H9NO.C10H10O3.C6H5N3O2.C6H5N3/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-9(16)11-8-14-15-12-5-3-2-4-10(12)6-7-13(11)15;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-7(11)8-2-3-9-10(6-8)13-5-4-12-9;10-5-3-1-2-7-4(3)8-6(11)9-5;1-2-5-4-8-9-6(5)7-3-1/h1-8,15-16H,9-14H2;1-14H;4-6,9,15,17H,1-3,7-8,10-13H2;2-8H,1H3;1-8,13H;2-3,6H,4-5H2,1H3;2H,1H2,(H2,8,9,10,11);1-4H,(H,7,8,9)
InChIKeyRXMBHBQUYUDGBZ-UHFFFAOYSA-N
MW1759.12 g/mol
LogP20.30
Rot. Bonds7

About 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine

10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine (PubChem CID 160756295) has the molecular formula C106H99N15O9S and a molecular weight of 1759.12 g/mol. Its IUPAC name is 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine
PubChem CID160756295
Molecular FormulaC106H99N15O9S
Molecular Weight1759.12 g/mol
Exact Mass1757.75
IUPAC Name10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine
SMILESCC(=O)c1ccc2c(c1)OCCO2.CC(=O)c1cnn2c1ccc1ccccc12.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1.O=c1[nH]c2c(c(=O)[nH]1)CC=N2.c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2.c1cnc2[nH]ncc2c1
InChIInChI=1S/C20H22N2S.C20H14N2.C19H24N2O2.C13H10N2O.C12H9NO.C10H10O3.C6H5N3O2.C6H5N3/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-9(16)11-8-14-15-12-5-3-2-4-10(12)6-7-13(11)15;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-7(11)8-2-3-9-10(6-8)13-5-4-12-9;10-5-3-1-2-7-4(3)8-6(11)9-5;1-2-5-4-8-9-6(5)7-3-1/h1-8,15-16H,9-14H2;1-14H;4-6,9,15,17H,1-3,7-8,10-13H2;2-8H,1H3;1-8,13H;2-3,6H,4-5H2,1H3;2H,1H2,(H2,8,9,10,11);1-4H,(H,7,8,9)
InChIKeyRXMBHBQUYUDGBZ-UHFFFAOYSA-N
XLogP20.30
TPSA283.69 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.12
LogP ≤ 520.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Analyze 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine with MolForge

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Related Compounds

2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide;N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-[2-[[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]oxy]ethylamino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 161414718
bis(2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine);2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
CID 160869360
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone;[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;[2-[5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 162287430

Frequently Asked Questions

What is the IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine (CID 160756295) is 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine is CC(=O)c1ccc2c(c1)OCCO2.CC(=O)c1cnn2c1ccc1ccccc12.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1.O=c1[nH]c2c(c(=O)[nH]1)CC=N2.c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2.c1cnc2[nH]ncc2c1.
What is the InChIKey of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine?
The InChIKey is RXMBHBQUYUDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S.C20H14N2.C19H24N2O2.C13H10N2O.C12H9NO.C10H10O3.C6H5N3O2.C6H5N3/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-9(16)11-8-14-15-12-5-3-2-4-10(12)6-7-13(11)15;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-7(11)8-2-3-9-10(6-8)13-5-4-12-9;10-5-3-1-2-7-4(3)8-6(11)9-5;1-2-5-4-8-9-6(5)7-3-1/h1-8,15-16H,9-14H2;1-14H;4-6,9,15,17H,1-3,7-8,10-13H2;2-8H,1H3;1-8,13H;2-3,6H,4-5H2,1H3;2H,1H2,(H2,8,9,10,11);1-4H,(H,7,8,9).
What are the key properties of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine?
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine has a molecular weight of 1759.12 g/mol, XLogP of 20.30, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;2,3-diphenylquinoxaline;10H-phenoxazine;1-pyrazolo[1,5-a]quinolin-3-ylethanone;1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 160756295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).