7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride

C52H71Cl2F2N9O6 — CID 158646934

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride

7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride (PubChem CID 158646934) has the molecular formula C52H71Cl2F2N9O6 and a molecular weight of 1027.10 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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride.

Molecular Properties

• Compound Name: 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride
• PubChem CID: 158646934
• Molecular Formula: C52H71Cl2F2N9O6
• Molecular Weight: 1027.10 g/mol
• Exact Mass: 1025.49
• IUPAC Name: 7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride
• SMILES: C=CC#N.CCN(CC)CC.Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cl.Cl.[C-]#[N+]CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3cc(C(=O)O)c(=O)n(C4CC4)c3c2C)C1
• InChI: InChI=1S/C23H27FN4O3.C20H24FN3O3.C6H15N.C3H3N.2ClH/c1-13-20-16(10-18(23(30)31)22(29)28(20)17-4-5-17)11-19(24)21(13)27-9-6-15(12-27)14(2)26-8-7-25-3;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;1-4-7(5-2)6-3;1-2-3-4;;/h10-11,14-15,17,26H,4-9,12H2,1-2H3,(H,30,31);7-8,11-12,14H,3-6,9,22H2,1-2H3,(H,26,27);4-6H2,1-3H3;2H,1H2;2*1H/t14-,15+;11-,12+;;;;/m00..../s1
• InChIKey: GJSXMFSRYNCVRV-LJNUNFLDSA-N
• XLogP: 8.75
• TPSA: 194.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.10
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride?

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride (CID 158646934) 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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride.

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride?

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride is C=CC#N.CCN(CC)CC.Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12.Cl.Cl.[C-]#[N+]CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3cc(C(=O)O)c(=O)n(C4CC4)c3c2C)C1.

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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride?

The InChIKey is GJSXMFSRYNCVRV-LJNUNFLDSA-N. The full InChI is InChI=1S/C23H27FN4O3.C20H24FN3O3.C6H15N.C3H3N.2ClH/c1-13-20-16(10-18(23(30)31)22(29)28(20)17-4-5-17)11-19(24)21(13)27-9-6-15(12-27)14(2)26-8-7-25-3;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;1-4-7(5-2)6-3;1-2-3-4;;/h10-11,14-15,17,26H,4-9,12H2,1-2H3,(H,30,31);7-8,11-12,14H,3-6,9,22H2,1-2H3,(H,26,27);4-6H2,1-3H3;2H,1H2;2*1H/t14-,15+;11-,12+;;;;/m00..../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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride?

7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride has a molecular weight of 1027.10 g/mol, XLogP of 8.75, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-7-[(3R)-3-[(1S)-1-(2-isocyanoethylamino)ethyl]pyrrolidin-1-yl]-8-methyl-2-oxoquinoline-3-carboxylic acid;N,N-diethylethanamine;prop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 158646934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).