7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid

C19H21ClN4O3 — CID 163921286

IUPAC7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3C[C@@H]4CC=C[C@H](N)[C@@H]4C3)c(Cl)c21
InChIInChI=1S/C19H21ClN4O3/c1-2-23-9-13(19(26)27)17(25)11-6-22-18(15(20)16(11)23)24-7-10-4-3-5-14(21)12(10)8-24/h3,5-6,9-10,12,14H,2,4,7-8,21H2,1H3,(H,26,27)/t10-,12+,14-/m0/s1
InChIKeyRAQARTPRIRMZNM-SUHUHFCYSA-N
MW388.86 g/mol
LogP2.11
Rot. Bonds3

About 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid

7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid (PubChem CID 163921286) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
PubChem CID163921286
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3C[C@@H]4CC=C[C@H](N)[C@@H]4C3)c(Cl)c21
InChIInChI=1S/C19H21ClN4O3/c1-2-23-9-13(19(26)27)17(25)11-6-22-18(15(20)16(11)23)24-7-10-4-3-5-14(21)12(10)8-24/h3,5-6,9-10,12,14H,2,4,7-8,21H2,1H3,(H,26,27)/t10-,12+,14-/m0/s1
InChIKeyRAQARTPRIRMZNM-SUHUHFCYSA-N
XLogP2.11
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2-fluorocyclopropyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70208136
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70207398
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70206988
[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
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10341649
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 67784720
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19035228
8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14896557
[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847625
8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 152659762
7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 14651864
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid (CID 163921286) is 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3C[C@@H]4CC=C[C@H](N)[C@@H]4C3)c(Cl)c21.
What is the InChIKey of 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is RAQARTPRIRMZNM-SUHUHFCYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-23-9-13(19(26)27)17(25)11-6-22-18(15(20)16(11)23)24-7-10-4-3-5-14(21)12(10)8-24/h3,5-6,9-10,12,14H,2,4,7-8,21H2,1H3,(H,26,27)/t10-,12+,14-/m0/s1.
What are the key properties of 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 388.86 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 163921286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).