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

C20H18ClN7O4 — CID 88821472

IUPAC[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate
SMILESC[N+]1([O-])CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1
InChIInChI=1S/C20H18ClN7O4/c1-28(31)10-8-26(9-11-28)20(30)32-19-16-15(22-6-7-23-16)18(29)27(19)14-5-3-12-2-4-13(21)24-17(12)25-14/h2-7,19H,8-11H2,1H3
InChIKeyGLXMOTABYQHXDQ-UHFFFAOYSA-N
MW455.86 g/mol
LogP2.13
Rot. Bonds2

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

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate (PubChem CID 88821472) has the molecular formula C20H18ClN7O4 and a molecular weight of 455.86 g/mol. Its IUPAC name is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate
PubChem CID88821472
Molecular FormulaC20H18ClN7O4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate
SMILESC[N+]1([O-])CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1
InChIInChI=1S/C20H18ClN7O4/c1-28(31)10-8-26(9-11-28)20(30)32-19-16-15(22-6-7-23-16)18(29)27(19)14-5-3-12-2-4-13(21)24-17(12)25-14/h2-7,19H,8-11H2,1H3
InChIKeyGLXMOTABYQHXDQ-UHFFFAOYSA-N
XLogP2.13
TPSA124.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate
CID 22754762
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate
CID 23343645
(5-oxo-6-pyridin-2-yl-7H-pyrrolo[3,4-b]pyrazin-7-yl) 4-methylpiperazine-1-carboxylate
CID 131667470
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
CID 58819949
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate
CID 123893520
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate
CID 10052203
6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine
CID 88616479
[(7R)-6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate
CID 76961636
6-(7-chloro-1,8-naphthyridin-2-yl)-7-(5-methyl-2-oxohexyl)-7H-pyrrolo[3,4-b]pyrazin-5-one
CID 88616374
[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 21422088
(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
CID 143830572
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate
CID 178081899

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] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate?
The IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate (CID 88821472) is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate.
What is the SMILES notation for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate?
The canonical SMILES for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate is C[N+]1([O-])CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1.
What is the InChIKey of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate?
The InChIKey is GLXMOTABYQHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O4/c1-28(31)10-8-26(9-11-28)20(30)32-19-16-15(22-6-7-23-16)18(29)27(19)14-5-3-12-2-4-13(21)24-17(12)25-14/h2-7,19H,8-11H2,1H3.
What are the key properties of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate?
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate has a molecular weight of 455.86 g/mol, XLogP of 2.13, 2 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] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 88821472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).