5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C108H103N17O14 — CID 160987112

IUPAC5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCOc1cnc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2c1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)COCCN4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncc(CO)cc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(C)c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc4c(c3)NCCO4)C1=N2
InChIInChI=1S/2C23H21N3O3.C22H23N3O3.C20H20N4O3.C20H18N4O2/c1-13-8-18-20(9-14(13)2)25-22-23(28,21(18)27)6-7-26(22)16-4-5-19-15(10-16)11-17(29-3)12-24-19;1-13-7-18-20(8-14(13)2)25-22-23(29,21(18)28)5-6-26(22)17-3-4-19-16(10-17)9-15(12-27)11-24-19;1-13-9-17-19(10-14(13)2)24-21-22(27,20(17)26)5-7-25(21)16-3-4-18-15(11-16)12-28-8-6-23-18;1-11-7-14-15(8-12(11)2)23-19-20(26,17(14)25)3-5-24(19)13-9-16-18(22-10-13)27-6-4-21-16;1-11-7-15-16(8-12(11)2)23-19-20(26,18(15)25)4-5-24(19)14-6-13(3)17(9-21)22-10-14/h4-5,8-12,28H,6-7H2,1-3H3;3-4,7-11,27,29H,5-6,12H2,1-2H3;3-4,9-11,23,27H,5-8,12H2,1-2H3;7-10,21,26H,3-6H2,1-2H3;6-8,10,26H,4-5H2,1-3H3/t2*23-;22-;2*20-/m11111/s1
InChIKeyTUCUUBOYCWMRSR-NEARFIMBSA-N
MW1863.12 g/mol
LogP15.17
Rot. Bonds7

About 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 160987112) has the molecular formula C108H103N17O14 and a molecular weight of 1863.12 g/mol. Its IUPAC name is 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID160987112
Molecular FormulaC108H103N17O14
Molecular Weight1863.12 g/mol
Exact Mass1861.79
IUPAC Name5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCOc1cnc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2c1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)COCCN4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncc(CO)cc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(C)c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc4c(c3)NCCO4)C1=N2
InChIInChI=1S/2C23H21N3O3.C22H23N3O3.C20H20N4O3.C20H18N4O2/c1-13-8-18-20(9-14(13)2)25-22-23(28,21(18)27)6-7-26(22)16-4-5-19-15(10-16)11-17(29-3)12-24-19;1-13-7-18-20(8-14(13)2)25-22-23(29,21(18)28)5-6-26(22)17-3-4-19-16(10-17)9-15(12-27)11-24-19;1-13-9-17-19(10-14(13)2)24-21-22(27,20(17)26)5-7-25(21)16-3-4-18-15(11-16)12-28-8-6-23-18;1-11-7-14-15(8-12(11)2)23-19-20(26,17(14)25)3-5-24(19)13-9-16-18(22-10-13)27-6-4-21-16;1-11-7-15-16(8-12(11)2)23-19-20(26,18(15)25)4-5-24(19)14-6-13(3)17(9-21)22-10-14/h4-5,8-12,28H,6-7H2,1-3H3;3-4,7-11,27,29H,5-6,12H2,1-2H3;3-4,9-11,23,27H,5-8,12H2,1-2H3;7-10,21,26H,3-6H2,1-2H3;6-8,10,26H,4-5H2,1-3H3/t2*23-;22-;2*20-/m11111/s1
InChIKeyTUCUUBOYCWMRSR-NEARFIMBSA-N
XLogP15.17
TPSA411.83 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001863.12
LogP ≤ 515.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-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 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 160987112) is 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is COc1cnc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2c1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)COCCN4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncc(CO)cc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(C)c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc4c(c3)NCCO4)C1=N2.
What is the InChIKey of 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is TUCUUBOYCWMRSR-NEARFIMBSA-N. The full InChI is InChI=1S/2C23H21N3O3.C22H23N3O3.C20H20N4O3.C20H18N4O2/c1-13-8-18-20(9-14(13)2)25-22-23(28,21(18)27)6-7-26(22)16-4-5-19-15(10-16)11-17(29-3)12-24-19;1-13-7-18-20(8-14(13)2)25-22-23(29,21(18)28)5-6-26(22)17-3-4-19-16(10-17)9-15(12-27)11-24-19;1-13-9-17-19(10-14(13)2)24-21-22(27,20(17)26)5-7-25(21)16-3-4-18-15(11-16)12-28-8-6-23-18;1-11-7-14-15(8-12(11)2)23-19-20(26,17(14)25)3-5-24(19)13-9-16-18(22-10-13)27-6-4-21-16;1-11-7-15-16(8-12(11)2)23-19-20(26,18(15)25)4-5-24(19)14-6-13(3)17(9-21)22-10-14/h4-5,8-12,28H,6-7H2,1-3H3;3-4,7-11,27,29H,5-6,12H2,1-2H3;3-4,9-11,23,27H,5-8,12H2,1-2H3;7-10,21,26H,3-6H2,1-2H3;6-8,10,26H,4-5H2,1-3H3/t2*23-;22-;2*20-/m11111/s1.
What are the key properties of 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1863.12 g/mol, XLogP of 15.17, 7 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-methylpyridine-2-carbonitrile;(3aS)-3a-hydroxy-6,7-dimethyl-1-(1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[3-(hydroxymethyl)quinolin-6-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 160987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).