1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C26H31FN4O5 — CID 11713031

IUPAC1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(c1nc(C)c(C)o1)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIInChI=1S/C26H31FN4O5/c1-5-28-20(25-29-13(2)14(3)36-25)15-8-9-30(11-15)22-19(27)10-17-21(24(22)35-4)31(16-6-7-16)12-18(23(17)32)26(33)34/h10,12,15-16,20,28H,5-9,11H2,1-4H3,(H,33,34)
InChIKeyDLELGBKPYWQBKP-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.96
Rot. Bonds8

About 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11713031) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID11713031
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Name1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(c1nc(C)c(C)o1)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIInChI=1S/C26H31FN4O5/c1-5-28-20(25-29-13(2)14(3)36-25)15-8-9-30(11-15)22-19(27)10-17-21(24(22)35-4)31(16-6-7-16)12-18(23(17)32)26(33)34/h10,12,15-16,20,28H,5-9,11H2,1-4H3,(H,33,34)
InChIKeyDLELGBKPYWQBKP-UHFFFAOYSA-N
XLogP3.96
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
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-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
1-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19046008
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
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
1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57267803
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016180

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11713031) is 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is CCNC(c1nc(C)c(C)o1)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1.
What is the InChIKey of 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DLELGBKPYWQBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-5-28-20(25-29-13(2)14(3)36-25)15-8-9-30(11-15)22-19(27)10-17-21(24(22)35-4)31(16-6-7-16)12-18(23(17)32)26(33)34/h10,12,15-16,20,28H,5-9,11H2,1-4H3,(H,33,34).
What are the key properties of 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)-(ethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11713031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).