ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C32H37FN2O6 — CID 71530288

IUPACethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(NC(=O)C3CCC(COc4c(C)cccc4C)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H37FN2O6/c1-5-40-32(38)24-16-35(22-13-14-22)27-23(28(24)36)15-25(33)26(30(27)39-4)34-31(37)21-11-9-20(10-12-21)17-41-29-18(2)7-6-8-19(29)3/h6-8,15-16,20-22H,5,9-14,17H2,1-4H3,(H,34,37)
InChIKeyNSWKSEKEYRMCES-UHFFFAOYSA-N
MW564.65 g/mol
LogP6.10
Rot. Bonds9

About ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 71530288) has the molecular formula C32H37FN2O6 and a molecular weight of 564.65 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID71530288
Molecular FormulaC32H37FN2O6
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Nameethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(NC(=O)C3CCC(COc4c(C)cccc4C)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H37FN2O6/c1-5-40-32(38)24-16-35(22-13-14-22)27-23(28(24)36)15-25(33)26(30(27)39-4)34-31(37)21-11-9-20(10-12-21)17-41-29-18(2)7-6-8-19(29)3/h6-8,15-16,20-22H,5,9-14,17H2,1-4H3,(H,34,37)
InChIKeyNSWKSEKEYRMCES-UHFFFAOYSA-N
XLogP6.10
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid
CID 71450387
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
CID 54148077
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methoxycarbonyl-2,2-diphenylcyclopentyl)-4-oxoquinoline-3-carboxylate
CID 67644640
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-7-[(3S)-2,3-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68992642
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
CID 67311806
ethyl 1-cyclopropyl-7-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 22167225
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
CID 15870843

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 71530288) is ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(NC(=O)C3CCC(COc4c(C)cccc4C)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is NSWKSEKEYRMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O6/c1-5-40-32(38)24-16-35(22-13-14-22)27-23(28(24)36)15-25(33)26(30(27)39-4)34-31(37)21-11-9-20(10-12-21)17-41-29-18(2)7-6-8-19(29)3/h6-8,15-16,20-22H,5,9-14,17H2,1-4H3,(H,34,37).
What are the key properties of ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 564.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71530288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).