(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

C18H15N3O4 — CID 170990373

IUPAC(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESO=C1N[C@@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H15N3O4/c22-11-7-5-10(6-8-11)9-14-16(23)20-17(24)15-19-13-4-2-1-3-12(13)18(25)21(14)15/h1-8,14,17,22,24H,9H2,(H,20,23)/t14-,17-/m0/s1
InChIKeyCZBPGHZEWRIVLA-YOEHRIQHSA-N
MW337.34 g/mol
LogP1.01
Rot. Bonds2

About (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 170990373) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID170990373
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESO=C1N[C@@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H15N3O4/c22-11-7-5-10(6-8-11)9-14-16(23)20-17(24)15-19-13-4-2-1-3-12(13)18(25)21(14)15/h1-8,14,17,22,24H,9H2,(H,20,23)/t14-,17-/m0/s1
InChIKeyCZBPGHZEWRIVLA-YOEHRIQHSA-N
XLogP1.01
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4S)-1-benzyl-4-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 23249754
(1S,4S)-1-[(4-methylphenyl)methyl]-4-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 23249759
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(7R)-7-hydroxy-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
CID 162931041
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 23249761
(3R)-1-benzyl-3-(2-methylpropyl)-2,3-dihydro-1H-imidazo[5,1-b]quinazolin-9-one
CID 134840755
(3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 776133
(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 101384309
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
6-benzyl-6,11-dihydroisoquinolino[3,2-b]quinazolin-13-one
CID 4063388
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (CID 170990373) is (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is O=C1N[C@@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is CZBPGHZEWRIVLA-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-11-7-5-10(6-8-11)9-14-16(23)20-17(24)15-19-13-4-2-1-3-12(13)18(25)21(14)15/h1-8,14,17,22,24H,9H2,(H,20,23)/t14-,17-/m0/s1.
What are the key properties of (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 337.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 170990373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).