[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate

C18H14ClN5O3 — CID 19900402

IUPAC[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C18H14ClN5O3/c1-9(2)18(26)27-17-14-13(20-7-8-21-14)16(25)24(17)12-6-4-10-3-5-11(19)22-15(10)23-12/h3-9,17H,1-2H3
InChIKeyJLJMVUQEPYKZMB-UHFFFAOYSA-N
MW383.80 g/mol
LogP2.93
Rot. Bonds3

About [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate (PubChem CID 19900402) has the molecular formula C18H14ClN5O3 and a molecular weight of 383.80 g/mol. Its IUPAC name is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate
PubChem CID19900402
Molecular FormulaC18H14ClN5O3
Molecular Weight383.80 g/mol
Exact Mass383.08
IUPAC Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C18H14ClN5O3/c1-9(2)18(26)27-17-14-13(20-7-8-21-14)16(25)24(17)12-6-4-10-3-5-11(19)22-15(10)23-12/h3-9,17H,1-2H3
InChIKeyJLJMVUQEPYKZMB-UHFFFAOYSA-N
XLogP2.93
TPSA98.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate?
The IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate (CID 19900402) is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate.
What is the SMILES notation for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate?
The canonical SMILES for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate is CC(C)C(=O)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate?
The InChIKey is JLJMVUQEPYKZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3/c1-9(2)18(26)27-17-14-13(20-7-8-21-14)16(25)24(17)12-6-4-10-3-5-11(19)22-15(10)23-12/h3-9,17H,1-2H3.
What are the key properties of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate?
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate has a molecular weight of 383.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2-methylpropanoate is sourced from PubChem (CID 19900402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).