(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

C24H22I2N4O2 — CID 166629773

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1cc(I)c(I)cc1c2=O
InChIInChI=1S/C24H22I2N4O2/c1-12(2)7-20-22-28-19-10-17(26)16(25)9-15(19)24(32)30(22)21(23(31)29-20)8-13-11-27-18-6-4-3-5-14(13)18/h3-6,9-12,20-21,27H,7-8H2,1-2H3,(H,29,31)/t20-,21+/m0/s1
InChIKeyZISSRXXZGSKRTC-LEWJYISDSA-N
MW652.27 g/mol
LogP5.09
Rot. Bonds4

About (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

(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 (PubChem CID 166629773) has the molecular formula C24H22I2N4O2 and a molecular weight of 652.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166629773
Molecular FormulaC24H22I2N4O2
Molecular Weight652.27 g/mol
Exact Mass651.98
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1cc(I)c(I)cc1c2=O
InChIInChI=1S/C24H22I2N4O2/c1-12(2)7-20-22-28-19-10-17(26)16(25)9-15(19)24(32)30(22)21(23(31)29-20)8-13-11-27-18-6-4-3-5-14(13)18/h3-6,9-12,20-21,27H,7-8H2,1-2H3,(H,29,31)/t20-,21+/m0/s1
InChIKeyZISSRXXZGSKRTC-LEWJYISDSA-N
XLogP5.09
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.27
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
CID 101472037
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1cc(I)c(I)cc1c2=O.
What is the InChIKey of (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?
The InChIKey is ZISSRXXZGSKRTC-LEWJYISDSA-N. The full InChI is InChI=1S/C24H22I2N4O2/c1-12(2)7-20-22-28-19-10-17(26)16(25)9-15(19)24(32)30(22)21(23(31)29-20)8-13-11-27-18-6-4-3-5-14(13)18/h3-6,9-12,20-21,27H,7-8H2,1-2H3,(H,29,31)/t20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 652.27 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166629773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).