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

C19H17ClN6O3 — CID 19900437

IUPAC[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C19H17ClN6O3/c1-25(2)10-7-14(27)29-19-16-15(21-8-9-22-16)18(28)26(19)13-6-4-11-3-5-12(20)23-17(11)24-13/h3-6,8-9,19H,7,10H2,1-2H3
InChIKeyXPOOSZZGWMFHME-UHFFFAOYSA-N
MW412.84 g/mol
LogP2.23
Rot. Bonds5

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

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate (PubChem CID 19900437) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate
PubChem CID19900437
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C19H17ClN6O3/c1-25(2)10-7-14(27)29-19-16-15(21-8-9-22-16)18(28)26(19)13-6-4-11-3-5-12(20)23-17(11)24-13/h3-6,8-9,19H,7,10H2,1-2H3
InChIKeyXPOOSZZGWMFHME-UHFFFAOYSA-N
XLogP2.23
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 3-(dimethylamino)propanoate?
The IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate (CID 19900437) is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate?
The canonical SMILES for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate is CN(C)CCC(=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] 3-(dimethylamino)propanoate?
The InChIKey is XPOOSZZGWMFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-25(2)10-7-14(27)29-19-16-15(21-8-9-22-16)18(28)26(19)13-6-4-11-3-5-12(20)23-17(11)24-13/h3-6,8-9,19H,7,10H2,1-2H3.
What are the key properties of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate?
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-(dimethylamino)propanoate has a molecular weight of 412.84 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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] 3-(dimethylamino)propanoate is sourced from PubChem (CID 19900437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).