(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C25H26N2O4 — CID 67471799

IUPAC(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H26N2O4/c1-17-15-27-20(16-26(13-14-31-2)25(30)22(27)24(29)23(17)28)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,20-21,29H,13-14,16H2,1-2H3/t20-/m1/s1
InChIKeyGJAOBHJPGJZEDC-HXUWFJFHSA-N
MW418.49 g/mol
LogP3.34
Rot. Bonds6

About (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 67471799) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID67471799
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H26N2O4/c1-17-15-27-20(16-26(13-14-31-2)25(30)22(27)24(29)23(17)28)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,20-21,29H,13-14,16H2,1-2H3/t20-/m1/s1
InChIKeyGJAOBHJPGJZEDC-HXUWFJFHSA-N
XLogP3.34
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 67471799) is (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C)c(=O)c(O)c2C1=O.
What is the InChIKey of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is GJAOBHJPGJZEDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17-15-27-20(16-26(13-14-31-2)25(30)22(27)24(29)23(17)28)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,20-21,29H,13-14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 418.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-7-methyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 67471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).