ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

C20H23N5O4S — CID 139741177

IUPACethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(N3C[C@H](NC)[C@H](OC)C3)ccc2c1=O
InChIInChI=1S/C20H23N5O4S/c1-4-29-19(27)13-9-25(20-22-7-8-30-20)18-12(17(13)26)5-6-16(23-18)24-10-14(21-2)15(11-24)28-3/h5-9,14-15,21H,4,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyQMEYNZDOUPNENI-LSDHHAIUSA-N
MW429.50 g/mol
LogP1.44
Rot. Bonds6

About ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 139741177) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
PubChem CID139741177
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Nameethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(N3C[C@H](NC)[C@H](OC)C3)ccc2c1=O
InChIInChI=1S/C20H23N5O4S/c1-4-29-19(27)13-9-25(20-22-7-8-30-20)18-12(17(13)26)5-6-16(23-18)24-10-14(21-2)15(11-24)28-3/h5-9,14-15,21H,4,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyQMEYNZDOUPNENI-LSDHHAIUSA-N
XLogP1.44
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrate
CID 86638663
[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 66867317
3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
CID 139741154
7-[(3S,4S)-3-[[(3S)-3-amino-2-oxobutyl]amino]-4-methoxypyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 70203343
7-(3-amino-4-methoxypyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 25204356
7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
CID 75953845
ethyl 7-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 91367850
ethyl 7-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 10972101
7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969065
3-[[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]-7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
CID 139911873
bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 162019597
7-(3-amino-4-fluoropyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969089

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (CID 139741177) is ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nccs2)c2nc(N3C[C@H](NC)[C@H](OC)C3)ccc2c1=O.
What is the InChIKey of ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is QMEYNZDOUPNENI-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-4-29-19(27)13-9-25(20-22-7-8-30-20)18-12(17(13)26)5-6-16(23-18)24-10-14(21-2)15(11-24)28-3/h5-9,14-15,21H,4,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 139741177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).