(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C16H22N2O5 — CID 90362429

IUPAC(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCCC[C@@H](C)N1C(=O)c2c(OC)c(=O)c(C(=O)O)cn2C[C@@H]1C
InChIInChI=1S/C16H22N2O5/c1-5-6-9(2)18-10(3)7-17-8-11(16(21)22)13(19)14(23-4)12(17)15(18)20/h8-10H,5-7H2,1-4H3,(H,21,22)/t9-,10+/m1/s1
InChIKeySWRFBYRMRWECAR-ZJUUUORDSA-N
MW322.36 g/mol
LogP1.59
Rot. Bonds5

About (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 90362429) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID90362429
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCCC[C@@H](C)N1C(=O)c2c(OC)c(=O)c(C(=O)O)cn2C[C@@H]1C
InChIInChI=1S/C16H22N2O5/c1-5-6-9(2)18-10(3)7-17-8-11(16(21)22)13(19)14(23-4)12(17)15(18)20/h8-10H,5-7H2,1-4H3,(H,21,22)/t9-,10+/m1/s1
InChIKeySWRFBYRMRWECAR-ZJUUUORDSA-N
XLogP1.59
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 90362429) is (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is CCC[C@@H](C)N1C(=O)c2c(OC)c(=O)c(C(=O)O)cn2C[C@@H]1C.
What is the InChIKey of (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is SWRFBYRMRWECAR-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-6-9(2)18-10(3)7-17-8-11(16(21)22)13(19)14(23-4)12(17)15(18)20/h8-10H,5-7H2,1-4H3,(H,21,22)/t9-,10+/m1/s1.
What are the key properties of (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 90362429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).