dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate

C26H27F2N3O8 — CID 67880559

IUPACdimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)N1CCC[C@H]2CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@H]21
InChIInChI=1S/C26H27F2N3O8/c1-37-20(32)9-17(25(34)38-2)30-7-3-4-13-10-29(11-18(13)30)23-16(27)8-15-22(21(23)28)31(14-5-6-14)12-19(24(15)33)39-26(35)36/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,35,36)/t13-,18+/m0/s1
InChIKeyOOYQWQVHIVLJOH-SCLBCKFNSA-N
MW547.51 g/mol
LogP2.80
Rot. Bonds6

About dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate

dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate (PubChem CID 67880559) has the molecular formula C26H27F2N3O8 and a molecular weight of 547.51 g/mol. Its IUPAC name is dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
PubChem CID67880559
Molecular FormulaC26H27F2N3O8
Molecular Weight547.51 g/mol
Exact Mass547.18
IUPAC Namedimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)N1CCC[C@H]2CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@H]21
InChIInChI=1S/C26H27F2N3O8/c1-37-20(32)9-17(25(34)38-2)30-7-3-4-13-10-29(11-18(13)30)23-16(27)8-15-22(21(23)28)31(14-5-6-14)12-19(24(15)33)39-26(35)36/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,35,36)/t13-,18+/m0/s1
InChIKeyOOYQWQVHIVLJOH-SCLBCKFNSA-N
XLogP2.80
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate with MolForge

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Related Compounds

7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-7-propan-2-yl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67907202
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23219352
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
[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-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931
1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one
CID 58326177
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate?
The IUPAC name of dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate (CID 67880559) is dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate is COC(=O)C=C(C(=O)OC)N1CCC[C@H]2CN(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@H]21.
What is the InChIKey of dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate?
The InChIKey is OOYQWQVHIVLJOH-SCLBCKFNSA-N. The full InChI is InChI=1S/C26H27F2N3O8/c1-37-20(32)9-17(25(34)38-2)30-7-3-4-13-10-29(11-18(13)30)23-16(27)8-15-22(21(23)28)31(14-5-6-14)12-19(24(15)33)39-26(35)36/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,35,36)/t13-,18+/m0/s1.
What are the key properties of dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate?
dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate has a molecular weight of 547.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate is sourced from PubChem (CID 67880559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).