7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H25FN4O4 — CID 143021001

IUPAC7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H]3NCCC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H25FN4O4/c1-30-19-16-12(18(27)13(20(28)29)8-26(16)11-3-4-11)7-14(22)17(19)25-9-15-21(23,10-25)5-2-6-24-15/h7-8,11,15,24H,2-6,9-10,23H2,1H3,(H,28,29)/t15-,21-/m1/s1
InChIKeyDXHNCYHIIVYVBV-QVKFZJNVSA-N
MW416.45 g/mol
LogP1.45
Rot. Bonds4

About 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143021001) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID143021001
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H]3NCCC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H25FN4O4/c1-30-19-16-12(18(27)13(20(28)29)8-26(16)11-3-4-11)7-14(22)17(19)25-9-15-21(23,10-25)5-2-6-24-15/h7-8,11,15,24H,2-6,9-10,23H2,1H3,(H,28,29)/t15-,21-/m1/s1
InChIKeyDXHNCYHIIVYVBV-QVKFZJNVSA-N
XLogP1.45
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(7a-amino-2,3,4,4a,5,7-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143673066
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
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-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
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
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713281
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67925413
7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713315
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897

Frequently Asked Questions

What is the IUPAC name of 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143021001) is 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@H]3NCCC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DXHNCYHIIVYVBV-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-30-19-16-12(18(27)13(20(28)29)8-26(16)11-3-4-11)7-14(22)17(19)25-9-15-21(23,10-25)5-2-6-24-15/h7-8,11,15,24H,2-6,9-10,23H2,1H3,(H,28,29)/t15-,21-/m1/s1.
What are the key properties of 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143021001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).