7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C26H28FN3O5 — CID 14457301

IUPAC7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC(NCc3ccccc3)C(OC)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C26H28FN3O5/c1-34-21-14-29(13-20(21)28-11-15-6-4-3-5-7-15)23-19(27)10-17-22(25(23)35-2)30(16-8-9-16)12-18(24(17)31)26(32)33/h3-7,10,12,16,20-21,28H,8-9,11,13-14H2,1-2H3,(H,32,33)
InChIKeyDHNNQHSWBSQVLE-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.18
Rot. Bonds8

About 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 14457301) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID14457301
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC(NCc3ccccc3)C(OC)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C26H28FN3O5/c1-34-21-14-29(13-20(21)28-11-15-6-4-3-5-7-15)23-19(27)10-17-22(25(23)35-2)30(16-8-9-16)12-18(24(17)31)26(32)33/h3-7,10,12,16,20-21,28H,8-9,11,13-14H2,1-2H3,(H,32,33)
InChIKeyDHNNQHSWBSQVLE-UHFFFAOYSA-N
XLogP3.18
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 88513473
benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 42624254
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016180
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670

Frequently Asked Questions

What is the IUPAC name of 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 14457301) is 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC(NCc3ccccc3)C(OC)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DHNNQHSWBSQVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-34-21-14-29(13-20(21)28-11-15-6-4-3-5-7-15)23-19(27)10-17-22(25(23)35-2)30(16-8-9-16)12-18(24(17)31)26(32)33/h3-7,10,12,16,20-21,28H,8-9,11,13-14H2,1-2H3,(H,32,33).
What are the key properties of 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 481.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14457301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).