(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C91H89N13O10S — CID 159260751

IUPAC(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCO4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(CN(C)C)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2
InChIInChI=1S/C25H26N4O2.C23H23N3O2S.C22H20N4O2.C21H20N2O4/c1-15-11-20-22(12-16(15)2)27-24-25(31,23(20)30)9-10-29(24)19-7-8-21-17(13-19)5-6-18(26-21)14-28(3)4;1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-12-9-15-16(10-13(12)2)22-20-21(25,19(15)24)5-6-23(20)14-3-4-17-18(11-14)27-8-7-26-17/h5-8,11-13,31H,9-10,14H2,1-4H3;5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);3-4,9-11,25H,5-8H2,1-2H3/t25-;23-;22-;21-/m1111/s1
InChIKeyKWLYFLLASBBMPJ-KGZPDPANSA-N
MW1556.86 g/mol
LogP14.93
Rot. Bonds7

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 159260751) has the molecular formula C91H89N13O10S and a molecular weight of 1556.86 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID159260751
Molecular FormulaC91H89N13O10S
Molecular Weight1556.86 g/mol
Exact Mass1555.66
IUPAC Name(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCO4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(CN(C)C)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2
InChIInChI=1S/C25H26N4O2.C23H23N3O2S.C22H20N4O2.C21H20N2O4/c1-15-11-20-22(12-16(15)2)27-24-25(31,23(20)30)9-10-29(24)19-7-8-21-17(13-19)5-6-18(26-21)14-28(3)4;1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-12-9-15-16(10-13(12)2)22-20-21(25,19(15)24)5-6-23(20)14-3-4-17-18(11-14)27-8-7-26-17/h5-8,11-13,31H,9-10,14H2,1-4H3;5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);3-4,9-11,25H,5-8H2,1-2H3/t25-;23-;22-;21-/m1111/s1
InChIKeyKWLYFLLASBBMPJ-KGZPDPANSA-N
XLogP14.93
TPSA297.99 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.86
LogP ≤ 514.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one with MolForge

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Related Compounds

(3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
CID 158254837
(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 158320084
(3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydroquinolin-3-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-chromen-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 159271515
(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
CID 159439546

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 159260751) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCO4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(CN(C)C)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is KWLYFLLASBBMPJ-KGZPDPANSA-N. The full InChI is InChI=1S/C25H26N4O2.C23H23N3O2S.C22H20N4O2.C21H20N2O4/c1-15-11-20-22(12-16(15)2)27-24-25(31,23(20)30)9-10-29(24)19-7-8-21-17(13-19)5-6-18(26-21)14-28(3)4;1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-12-9-15-16(10-13(12)2)22-20-21(25,19(15)24)5-6-23(20)14-3-4-17-18(11-14)27-8-7-26-17/h5-8,11-13,31H,9-10,14H2,1-4H3;5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);3-4,9-11,25H,5-8H2,1-2H3/t25-;23-;22-;21-/m1111/s1.
What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1556.86 g/mol, XLogP of 14.93, 7 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[2-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 159260751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).