7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

C45H54Br2N4O9 — CID 158965857

IUPAC7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CC(C)(CO)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.CC(C)N1CC(C)(COC2CCCCO2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C25H31BrN2O5.C20H23BrN2O4/c1-17(2)27-15-25(3,16-33-20-11-7-8-12-31-20)28-13-19(26)22(29)23(21(28)24(27)30)32-14-18-9-5-4-6-10-18;1-13(2)22-11-20(3,12-24)23-9-15(21)17(25)18(16(23)19(22)26)27-10-14-7-5-4-6-8-14/h4-6,9-10,13,17,20H,7-8,11-12,14-16H2,1-3H3;4-9,13,24H,10-12H2,1-3H3
InChIKeyJNEQDGJFPSZRQZ-UHFFFAOYSA-N
MW954.75 g/mol
LogP7.07
Rot. Bonds12

About 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 158965857) has the molecular formula C45H54Br2N4O9 and a molecular weight of 954.75 g/mol. Its IUPAC name is 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
PubChem CID158965857
Molecular FormulaC45H54Br2N4O9
Molecular Weight954.75 g/mol
Exact Mass952.23
IUPAC Name7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CC(C)(CO)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.CC(C)N1CC(C)(COC2CCCCO2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C25H31BrN2O5.C20H23BrN2O4/c1-17(2)27-15-25(3,16-33-20-11-7-8-12-31-20)28-13-19(26)22(29)23(21(28)24(27)30)32-14-18-9-5-4-6-10-18;1-13(2)22-11-20(3,12-24)23-9-15(21)17(25)18(16(23)19(22)26)27-10-14-7-5-4-6-8-14/h4-6,9-10,13,17,20H,7-8,11-12,14-16H2,1-3H3;4-9,13,24H,10-12H2,1-3H3
InChIKeyJNEQDGJFPSZRQZ-UHFFFAOYSA-N
XLogP7.07
TPSA141.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.75
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (CID 158965857) is 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1CC(C)(CO)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.CC(C)N1CC(C)(COC2CCCCO2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is JNEQDGJFPSZRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O5.C20H23BrN2O4/c1-17(2)27-15-25(3,16-33-20-11-7-8-12-31-20)28-13-19(26)22(29)23(21(28)24(27)30)32-14-18-9-5-4-6-10-18;1-13(2)22-11-20(3,12-24)23-9-15(21)17(25)18(16(23)19(22)26)27-10-14-7-5-4-6-8-14/h4-6,9-10,13,17,20H,7-8,11-12,14-16H2,1-3H3;4-9,13,24H,10-12H2,1-3H3.
What are the key properties of 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 954.75 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(hydroxymethyl)-4-methyl-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione;7-bromo-4-methyl-4-(oxan-2-yloxymethyl)-9-phenylmethoxy-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 158965857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).