2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione

C18H16Cl2N2O4 — CID 54683314

IUPAC2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione
SMILESO=c1ccn2c(CCCO)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1O
InChIInChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(8-14(13)20)9-21-10-12(2-1-7-23)22-6-5-15(24)17(25)16(22)18(21)26/h3-6,8,10,23,25H,1-2,7,9H2
InChIKeyDYDBFEBOZNRKQS-UHFFFAOYSA-N
MW395.24 g/mol
LogP2.45
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54683314) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54683314
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione
SMILESO=c1ccn2c(CCCO)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1O
InChIInChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(8-14(13)20)9-21-10-12(2-1-7-23)22-6-5-15(24)17(25)16(22)18(21)26/h3-6,8,10,23,25H,1-2,7,9H2
InChIKeyDYDBFEBOZNRKQS-UHFFFAOYSA-N
XLogP2.45
TPSA83.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione (CID 54683314) is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione is O=c1ccn2c(CCCO)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is DYDBFEBOZNRKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(8-14(13)20)9-21-10-12(2-1-7-23)22-6-5-15(24)17(25)16(22)18(21)26/h3-6,8,10,23,25H,1-2,7,9H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione?
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 395.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54683314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).