2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione

C21H17N3O5 — CID 67539224

IUPAC2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione
SMILESCOc1ccc(-n2c(=O)c(C(O)=C3C(=O)CCCC3=O)nc3cccnc32)cc1
InChIInChI=1S/C21H17N3O5/c1-29-13-9-7-12(8-10-13)24-20-14(4-3-11-22-20)23-18(21(24)28)19(27)17-15(25)5-2-6-16(17)26/h3-4,7-11,27H,2,5-6H2,1H3
InChIKeyUCIQZYQTGMTWIF-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.38
Rot. Bonds3

About 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione (PubChem CID 67539224) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione
PubChem CID67539224
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione
SMILESCOc1ccc(-n2c(=O)c(C(O)=C3C(=O)CCCC3=O)nc3cccnc32)cc1
InChIInChI=1S/C21H17N3O5/c1-29-13-9-7-12(8-10-13)24-20-14(4-3-11-22-20)23-18(21(24)28)19(27)17-15(25)5-2-6-16(17)26/h3-4,7-11,27H,2,5-6H2,1H3
InChIKeyUCIQZYQTGMTWIF-UHFFFAOYSA-N
XLogP2.38
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione (CID 67539224) is 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione is COc1ccc(-n2c(=O)c(C(O)=C3C(=O)CCCC3=O)nc3cccnc32)cc1.
What is the InChIKey of 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione?
The InChIKey is UCIQZYQTGMTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-29-13-9-7-12(8-10-13)24-20-14(4-3-11-22-20)23-18(21(24)28)19(27)17-15(25)5-2-6-16(17)26/h3-4,7-11,27H,2,5-6H2,1H3.
What are the key properties of 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione has a molecular weight of 391.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 67539224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).