(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione

C16H18N2O3 — CID 11529347

IUPAC(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione
SMILESCC[C@H](C)[C@@]1(O)NC(=O)c2c1n(C)c1ccccc1c2=O
InChIInChI=1S/C16H18N2O3/c1-4-9(2)16(21)14-12(15(20)17-16)13(19)10-7-5-6-8-11(10)18(14)3/h5-9,21H,4H2,1-3H3,(H,17,20)/t9-,16-/m0/s1
InChIKeyXWFRPFLIFHQNPA-FVMDXXJSSA-N
MW286.33 g/mol
LogP1.47
Rot. Bonds2

About (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione

(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione (PubChem CID 11529347) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione
PubChem CID11529347
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione
SMILESCC[C@H](C)[C@@]1(O)NC(=O)c2c1n(C)c1ccccc1c2=O
InChIInChI=1S/C16H18N2O3/c1-4-9(2)16(21)14-12(15(20)17-16)13(19)10-7-5-6-8-11(10)18(14)3/h5-9,21H,4H2,1-3H3,(H,17,20)/t9-,16-/m0/s1
InChIKeyXWFRPFLIFHQNPA-FVMDXXJSSA-N
XLogP1.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione (CID 11529347) is (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione is CC[C@H](C)[C@@]1(O)NC(=O)c2c1n(C)c1ccccc1c2=O.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione?
The InChIKey is XWFRPFLIFHQNPA-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-9(2)16(21)14-12(15(20)17-16)13(19)10-7-5-6-8-11(10)18(14)3/h5-9,21H,4H2,1-3H3,(H,17,20)/t9-,16-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione?
(3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione has a molecular weight of 286.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione is sourced from PubChem (CID 11529347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).