[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate

C19H21ClN4O4 — CID 70207389

IUPAC[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4CCCN[C@@H]4C3)ncc2c1=O
InChIInChI=1S/C19H21ClN4O4/c20-15-16-12(17(25)14(28-19(26)27)9-24(16)11-3-4-11)6-22-18(15)23-7-10-2-1-5-21-13(10)8-23/h6,9-11,13,21H,1-5,7-8H2,(H,26,27)/t10-,13+/m0/s1
InChIKeyMSHIXSGBPGDIDB-GXFFZTMASA-N
MW404.85 g/mol
LogP2.63
Rot. Bonds3

About [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate (PubChem CID 70207389) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
PubChem CID70207389
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4CCCN[C@@H]4C3)ncc2c1=O
InChIInChI=1S/C19H21ClN4O4/c20-15-16-12(17(25)14(28-19(26)27)9-24(16)11-3-4-11)6-22-18(15)23-7-10-2-1-5-21-13(10)8-23/h6,9-11,13,21H,1-5,7-8H2,(H,26,27)/t10-,13+/m0/s1
InChIKeyMSHIXSGBPGDIDB-GXFFZTMASA-N
XLogP2.63
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845280
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845279
[7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70208385
[6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67722645
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67742795
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 124668831
(7-chloro-1-cyclopropyl-8-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70473106
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805

Frequently Asked Questions

What is the IUPAC name of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate?
The IUPAC name of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate (CID 70207389) is [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4CCCN[C@@H]4C3)ncc2c1=O.
What is the InChIKey of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate?
The InChIKey is MSHIXSGBPGDIDB-GXFFZTMASA-N. The full InChI is InChI=1S/C19H21ClN4O4/c20-15-16-12(17(25)14(28-19(26)27)9-24(16)11-3-4-11)6-22-18(15)23-7-10-2-1-5-21-13(10)8-23/h6,9-11,13,21H,1-5,7-8H2,(H,26,27)/t10-,13+/m0/s1.
What are the key properties of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate?
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate has a molecular weight of 404.85 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70207389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).