(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid

C26H28N2O6 — CID 155248130

IUPAC(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOCCN1C[C@H](Cc2ccccc2)N2C=C(C(=O)O)C(O)C(OCc3ccccc3)=C2C1=O
InChIInChI=1S/C26H28N2O6/c1-33-13-12-27-15-20(14-18-8-4-2-5-9-18)28-16-21(26(31)32)23(29)24(22(28)25(27)30)34-17-19-10-6-3-7-11-19/h2-11,16,20,23,29H,12-15,17H2,1H3,(H,31,32)/t20-,23?/m0/s1
InChIKeyLNZIOARATVKNRO-AJZOCDQUSA-N
MW464.52 g/mol
LogP2.16
Rot. Bonds9

About (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid

(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 155248130) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID155248130
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOCCN1C[C@H](Cc2ccccc2)N2C=C(C(=O)O)C(O)C(OCc3ccccc3)=C2C1=O
InChIInChI=1S/C26H28N2O6/c1-33-13-12-27-15-20(14-18-8-4-2-5-9-18)28-16-21(26(31)32)23(29)24(22(28)25(27)30)34-17-19-10-6-3-7-11-19/h2-11,16,20,23,29H,12-15,17H2,1H3,(H,31,32)/t20-,23?/m0/s1
InChIKeyLNZIOARATVKNRO-AJZOCDQUSA-N
XLogP2.16
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid (CID 155248130) is (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid is COCCN1C[C@H](Cc2ccccc2)N2C=C(C(=O)O)C(O)C(OCc3ccccc3)=C2C1=O.
What is the InChIKey of (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is LNZIOARATVKNRO-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-33-13-12-27-15-20(14-18-8-4-2-5-9-18)28-16-21(26(31)32)23(29)24(22(28)25(27)30)34-17-19-10-6-3-7-11-19/h2-11,16,20,23,29H,12-15,17H2,1H3,(H,31,32)/t20-,23?/m0/s1.
What are the key properties of (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid?
(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 155248130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).