bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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

C89H91N9O9S — CID 161393676

IUPACbis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCS4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCC4)C1=N2
InChIInChI=1S/2C23H24N2O2.C22H22N2O3.C21H21N3O2S/c2*1-14-11-19-20(12-15(14)2)24-22-23(27,21(19)26)9-10-25(22)18-8-7-16-5-3-4-6-17(16)13-18;1-13-10-17-18(11-14(13)2)23-21-22(26,20(17)25)7-8-24(21)16-6-5-15-4-3-9-27-19(15)12-16;1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h2*7-8,11-13,27H,3-6,9-10H2,1-2H3;5-6,10-12,26H,3-4,7-9H2,1-2H3;3-4,9-11,22,26H,5-8H2,1-2H3/t2*23-;22-;21-/m1111/s1
InChIKeyVTHYBOIETYBAHU-KONUJCDBSA-N
MW1462.83 g/mol
LogP15.28
Rot. Bonds4

About bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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

bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 (PubChem CID 161393676) has the molecular formula C89H91N9O9S and a molecular weight of 1462.83 g/mol. Its IUPAC name is bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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.

Molecular Properties

Compound Namebis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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
PubChem CID161393676
Molecular FormulaC89H91N9O9S
Molecular Weight1462.83 g/mol
Exact Mass1461.67
IUPAC Namebis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCS4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCC4)C1=N2
InChIInChI=1S/2C23H24N2O2.C22H22N2O3.C21H21N3O2S/c2*1-14-11-19-20(12-15(14)2)24-22-23(27,21(19)26)9-10-25(22)18-8-7-16-5-3-4-6-17(16)13-18;1-13-10-17-18(11-14(13)2)23-21-22(26,20(17)25)7-8-24(21)16-6-5-15-4-3-9-27-19(15)12-16;1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h2*7-8,11-13,27H,3-6,9-10H2,1-2H3;5-6,10-12,26H,3-4,7-9H2,1-2H3;3-4,9-11,22,26H,5-8H2,1-2H3/t2*23-;22-;21-/m1111/s1
InChIKeyVTHYBOIETYBAHU-KONUJCDBSA-N
XLogP15.28
TPSA232.86 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.83
LogP ≤ 515.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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?
The IUPAC name of bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 161393676) is bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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.
What is the SMILES notation for bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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?
The canonical SMILES for bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)CCCC4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)NCCS4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCC4)C1=N2.
What is the InChIKey of bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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?
The InChIKey is VTHYBOIETYBAHU-KONUJCDBSA-N. The full InChI is InChI=1S/2C23H24N2O2.C22H22N2O3.C21H21N3O2S/c2*1-14-11-19-20(12-15(14)2)24-22-23(27,21(19)26)9-10-25(22)18-8-7-16-5-3-4-6-17(16)13-18;1-13-10-17-18(11-14(13)2)23-21-22(26,20(17)25)7-8-24(21)16-6-5-15-4-3-9-27-19(15)12-16;1-12-9-15-16(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-18-17(11-14)22-6-8-27-18/h2*7-8,11-13,27H,3-6,9-10H2,1-2H3;5-6,10-12,26H,3-4,7-9H2,1-2H3;3-4,9-11,22,26H,5-8H2,1-2H3/t2*23-;22-;21-/m1111/s1.
What are the key properties of bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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?
bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 has a molecular weight of 1462.83 g/mol, XLogP of 15.28, 4 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3aS)-3a-hydroxy-6,7-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-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 is sourced from PubChem (CID 161393676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).