(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

C23H22N4O4 — CID 71725621

IUPAC(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C23H22N4O4/c1-12(2)18-19-24-15-9-5-3-7-13(15)21(29)27(19)17(20(28)26-18)11-23(31)14-8-4-6-10-16(14)25-22(23)30/h3-10,12,17-18,31H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,18+,23-/m1/s1
InChIKeyAXQQCFJZSGWPAR-IEGUWTFLSA-N
MW418.45 g/mol
LogP1.99
Rot. Bonds3

About (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 71725621) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID71725621
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C23H22N4O4/c1-12(2)18-19-24-15-9-5-3-7-13(15)21(29)27(19)17(20(28)26-18)11-23(31)14-8-4-6-10-16(14)25-22(23)30/h3-10,12,17-18,31H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,18+,23-/m1/s1
InChIKeyAXQQCFJZSGWPAR-IEGUWTFLSA-N
XLogP1.99
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (CID 71725621) is (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O.
What is the InChIKey of (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is AXQQCFJZSGWPAR-IEGUWTFLSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-12(2)18-19-24-15-9-5-3-7-13(15)21(29)27(19)17(20(28)26-18)11-23(31)14-8-4-6-10-16(14)25-22(23)30/h3-10,12,17-18,31H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,18+,23-/m1/s1.
What are the key properties of (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
(1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 418.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 71725621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).