(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

C22H18N4O3 — CID 10810180

IUPAC(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(=O)N1Cc2nc3ccccc3c(=O)n2[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H18N4O3/c1-13(27)25-12-20-24-18-9-5-3-7-16(18)21(28)26(20)19(22(25)29)10-14-11-23-17-8-4-2-6-15(14)17/h2-9,11,19,23H,10,12H2,1H3/t19-/m1/s1
InChIKeyJKCOSGQBVJJDOD-LJQANCHMSA-N
MW386.41 g/mol
LogP2.55
Rot. Bonds2

About (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 10810180) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID10810180
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(=O)N1Cc2nc3ccccc3c(=O)n2[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H18N4O3/c1-13(27)25-12-20-24-18-9-5-3-7-16(18)21(28)26(20)19(22(25)29)10-14-11-23-17-8-4-2-6-15(14)17/h2-9,11,19,23H,10,12H2,1H3/t19-/m1/s1
InChIKeyJKCOSGQBVJJDOD-LJQANCHMSA-N
XLogP2.55
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
CID 10835722
9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
CID 10525850
(2R,9S)-9-(1H-indol-3-ylmethyl)-4-oxo-4λ4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12,14,16-tetraene-8,11-dione
CID 101101445
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
CID 156641717
(4R)-4-[(2-hydroxyphenyl)methyl]-2-methyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
CID 164620180
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(1S,4R)-4-(1H-indol-3-ylmethyl)-8,9-diiodo-1-(2-methylpropyl)-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 166629773

Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (CID 10810180) is (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is CC(=O)N1Cc2nc3ccccc3c(=O)n2[C@H](Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is JKCOSGQBVJJDOD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-13(27)25-12-20-24-18-9-5-3-7-16(18)21(28)26(20)19(22(25)29)10-14-11-23-17-8-4-2-6-15(14)17/h2-9,11,19,23H,10,12H2,1H3/t19-/m1/s1.
What are the key properties of (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 386.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 10810180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).