ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

C23H28FN3O3 — CID 10693062

IUPACethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CC[C@@H]4NCCC[C@@H]43)c(F)cn2c1=O
InChIInChI=1S/C23H28FN3O3/c1-3-30-23(29)16-11-15(14-6-7-14)20-13(2)21(17(24)12-27(20)22(16)28)26-10-8-18-19(26)5-4-9-25-18/h11-12,14,18-19,25H,3-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyNTEAZDLKKODAMT-OALUTQOASA-N
MW413.49 g/mol
LogP3.13
Rot. Bonds4

About ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 10693062) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID10693062
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nameethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CC[C@@H]4NCCC[C@@H]43)c(F)cn2c1=O
InChIInChI=1S/C23H28FN3O3/c1-3-30-23(29)16-11-15(14-6-7-14)20-13(2)21(17(24)12-27(20)22(16)28)26-10-8-18-19(26)5-4-9-25-18/h11-12,14,18-19,25H,3-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyNTEAZDLKKODAMT-OALUTQOASA-N
XLogP3.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-7-fluoro-8-imidazol-1-yl-9-methyl-4-oxoquinolizine-3-carboxylate
CID 10689540
ethyl 8-chloro-1-cyclopentyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 56620700
ethyl 8,9-dichloro-1-cyclopropyl-7-fluoro-4-oxoquinolizine-3-carboxylate
CID 10617388
ethyl 1-cyclopropyl-8-[3-(1,3-dioxoisoindol-2-yl)oxypyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 76825854
8-[2-(aminomethoxy)piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 22474791
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
CID 10743589
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
CID 10505595
ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
CID 56630490
1-cyclopropyl-8-(3,5-dimethylpiperazin-1-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 78192833
1-cyclopropyl-7-fluoro-9-methyl-8-(3-methylpiperidin-1-yl)-4-oxoquinolizine-3-carboxylic acid
CID 123768634
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperidin-4-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593101
8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 22211272

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 10693062) is ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CC[C@@H]4NCCC[C@@H]43)c(F)cn2c1=O.
What is the InChIKey of ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is NTEAZDLKKODAMT-OALUTQOASA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-30-23(29)16-11-15(14-6-7-14)20-13(2)21(17(24)12-27(20)22(16)28)26-10-8-18-19(26)5-4-9-25-18/h11-12,14,18-19,25H,3-10H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 10693062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).