(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C22H19N3O2 — CID 148715088

IUPAC(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C)ccc4c3)C1=N2
InChIInChI=1S/C22H19N3O2/c1-13-3-7-19-17(11-13)20(26)22(27)9-10-25(21(22)24-19)16-6-8-18-15(12-16)5-4-14(2)23-18/h3-8,11-12,27H,9-10H2,1-2H3/t22-/m1/s1
InChIKeyNXYOWDFMDXQOBM-JOCHJYFZSA-N
MW357.41 g/mol
LogP3.72
Rot. Bonds1

About (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 148715088) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID148715088
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C)ccc4c3)C1=N2
InChIInChI=1S/C22H19N3O2/c1-13-3-7-19-17(11-13)20(26)22(27)9-10-25(21(22)24-19)16-6-8-18-15(12-16)5-4-14(2)23-18/h3-8,11-12,27H,9-10H2,1-2H3/t22-/m1/s1
InChIKeyNXYOWDFMDXQOBM-JOCHJYFZSA-N
XLogP3.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 148715088) is (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C)ccc4c3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is NXYOWDFMDXQOBM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-13-3-7-19-17(11-13)20(26)22(27)9-10-25(21(22)24-19)16-6-8-18-15(12-16)5-4-14(2)23-18/h3-8,11-12,27H,9-10H2,1-2H3/t22-/m1/s1.
What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 357.41 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 148715088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).