7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride

C72H93ClF3N9O13 — CID 160630431

IUPAC7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2cc(F)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(C)c2n(C2CC2)c1=O.Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C27H36FN3O5.C25H32FN3O5.C20H24FN3O3.ClH/c1-7-35-25(33)20-12-18-13-21(28)23(15(2)22(18)31(24(20)32)19-8-9-19)30-11-10-17(14-30)16(3)29-26(34)36-27(4,5)6;1-13-20-16(10-18(23(31)32)22(30)29(20)17-6-7-17)11-19(26)21(13)28-9-8-15(12-28)14(2)27-24(33)34-25(3,4)5;1-10-17-13(7-15(20(26)27)19(25)24(17)14-3-4-14)8-16(21)18(10)23-6-5-12(9-23)11(2)22;/h12-13,16-17,19H,7-11,14H2,1-6H3,(H,29,34);10-11,14-15,17H,6-9,12H2,1-5H3,(H,27,33)(H,31,32);7-8,11-12,14H,3-6,9,22H2,1-2H3,(H,26,27);1H/t16-,17+;14-,15+;11-,12+;/m000./s1
InChIKeyKCWUWMWFTSCCLB-SROUURMGSA-N
MW1385.03 g/mol
LogP12.00
Rot. Bonds15

About 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride

7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride (PubChem CID 160630431) has the molecular formula C72H93ClF3N9O13 and a molecular weight of 1385.03 g/mol. Its IUPAC name is 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride
PubChem CID160630431
Molecular FormulaC72H93ClF3N9O13
Molecular Weight1385.03 g/mol
Exact Mass1383.65
IUPAC Name7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2cc(F)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(C)c2n(C2CC2)c1=O.Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C27H36FN3O5.C25H32FN3O5.C20H24FN3O3.ClH/c1-7-35-25(33)20-12-18-13-21(28)23(15(2)22(18)31(24(20)32)19-8-9-19)30-11-10-17(14-30)16(3)29-26(34)36-27(4,5)6;1-13-20-16(10-18(23(31)32)22(30)29(20)17-6-7-17)11-19(26)21(13)28-9-8-15(12-28)14(2)27-24(33)34-25(3,4)5;1-10-17-13(7-15(20(26)27)19(25)24(17)14-3-4-14)8-16(21)18(10)23-6-5-12(9-23)11(2)22;/h12-13,16-17,19H,7-11,14H2,1-6H3,(H,29,34);10-11,14-15,17H,6-9,12H2,1-5H3,(H,27,33)(H,31,32);7-8,11-12,14H,3-6,9,22H2,1-2H3,(H,26,27);1H/t16-,17+;14-,15+;11-,12+;/m000./s1
InChIKeyKCWUWMWFTSCCLB-SROUURMGSA-N
XLogP12.00
TPSA279.30 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.03
LogP ≤ 512.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride (CID 160630431) is 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cc2cc(F)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(C)c2n(C2CC2)c1=O.Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cl.
What is the InChIKey of 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride?
The InChIKey is KCWUWMWFTSCCLB-SROUURMGSA-N. The full InChI is InChI=1S/C27H36FN3O5.C25H32FN3O5.C20H24FN3O3.ClH/c1-7-35-25(33)20-12-18-13-21(28)23(15(2)22(18)31(24(20)32)19-8-9-19)30-11-10-17(14-30)16(3)29-26(34)36-27(4,5)6;1-13-20-16(10-18(23(31)32)22(30)29(20)17-6-7-17)11-19(26)21(13)28-9-8-15(12-28)14(2)27-24(33)34-25(3,4)5;1-10-17-13(7-15(20(26)27)19(25)24(17)14-3-4-14)8-16(21)18(10)23-6-5-12(9-23)11(2)22;/h12-13,16-17,19H,7-11,14H2,1-6H3,(H,29,34);10-11,14-15,17H,6-9,12H2,1-5H3,(H,27,33)(H,31,32);7-8,11-12,14H,3-6,9,22H2,1-2H3,(H,26,27);1H/t16-,17+;14-,15+;11-,12+;/m000./s1.
What are the key properties of 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride?
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride has a molecular weight of 1385.03 g/mol, XLogP of 12.00, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 160630431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).