(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C24H20N2O7 — CID 70368565

IUPAC(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)CN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C24H20N2O7/c27-18(28)13-25-12-17(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)26-11-16(24(32)33)21(29)22(30)20(26)23(25)31/h1-11,17,19,30H,12-13H2,(H,27,28)(H,32,33)/t17-/m1/s1
InChIKeyZNOFKZXTIMVHRO-QGZVFWFLSA-N
MW448.43 g/mol
LogP2.17
Rot. Bonds6

About (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 70368565) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID70368565
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)CN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C24H20N2O7/c27-18(28)13-25-12-17(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)26-11-16(24(32)33)21(29)22(30)20(26)23(25)31/h1-11,17,19,30H,12-13H2,(H,27,28)(H,32,33)/t17-/m1/s1
InChIKeyZNOFKZXTIMVHRO-QGZVFWFLSA-N
XLogP2.17
TPSA137.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 70368565) is (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is O=C(O)CN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is ZNOFKZXTIMVHRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-18(28)13-25-12-17(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)26-11-16(24(32)33)21(29)22(30)20(26)23(25)31/h1-11,17,19,30H,12-13H2,(H,27,28)(H,32,33)/t17-/m1/s1.
What are the key properties of (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 70368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).