3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid

C22H26N4O5 — CID 121412262

IUPAC3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid
SMILESCOc1c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cccc1C(=O)O
InChIInChI=1S/C22H26N4O5/c1-13-21(27)25(2)17-7-8-18(24-20(17)26(13)14-9-11-31-12-10-14)23-16-6-4-5-15(22(28)29)19(16)30-3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24)(H,28,29)/t13-/m1/s1
InChIKeyJLCRZBPYWRUDKJ-CYBMUJFWSA-N
MW426.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid

3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid (PubChem CID 121412262) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid
PubChem CID121412262
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid
SMILESCOc1c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cccc1C(=O)O
InChIInChI=1S/C22H26N4O5/c1-13-21(27)25(2)17-7-8-18(24-20(17)26(13)14-9-11-31-12-10-14)23-16-6-4-5-15(22(28)29)19(16)30-3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24)(H,28,29)/t13-/m1/s1
InChIKeyJLCRZBPYWRUDKJ-CYBMUJFWSA-N
XLogP2.88
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid (CID 121412262) is 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid is COc1c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cccc1C(=O)O.
What is the InChIKey of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid?
The InChIKey is JLCRZBPYWRUDKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13-21(27)25(2)17-7-8-18(24-20(17)26(13)14-9-11-31-12-10-14)23-16-6-4-5-15(22(28)29)19(16)30-3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24)(H,28,29)/t13-/m1/s1.
What are the key properties of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid?
3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid has a molecular weight of 426.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 121412262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).