7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride

C29H33Cl3FN5O4 — CID 66861047

About 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride

7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride (PubChem CID 66861047) has the molecular formula C29H33Cl3FN5O4 and a molecular weight of 640.97 g/mol. Its IUPAC name is 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
• PubChem CID: 66861047
• Molecular Formula: C29H33Cl3FN5O4
• Molecular Weight: 640.97 g/mol
• Exact Mass: 639.16
• IUPAC Name: 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
• SMILES: COc1c(N2CC(C)N(C(=O)CN)C(C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12.Cl
• InChI: InChI=1S/C29H32Cl2FN5O4.ClH/c1-15-12-35(13-16(2)37(15)24(38)10-33)26-23(32)9-20-25(28(26)41-3)36(19-6-7-19)14-21(27(20)39)29(40)34-11-17-4-5-18(30)8-22(17)31;/h4-5,8-9,14-16,19H,6-7,10-13,33H2,1-3H3,(H,34,40);1H
• InChIKey: ZCTJHGHUACUYOT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride?

The IUPAC name of 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride (CID 66861047) is 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride.

What is the SMILES notation for 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride?

The canonical SMILES for 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride is COc1c(N2CC(C)N(C(=O)CN)C(C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12.Cl.

What is the InChIKey of 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride?

The InChIKey is ZCTJHGHUACUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O4.ClH/c1-15-12-35(13-16(2)37(15)24(38)10-33)26-23(32)9-20-25(28(26)41-3)36(19-6-7-19)14-21(27(20)39)29(40)34-11-17-4-5-18(30)8-22(17)31;/h4-5,8-9,14-16,19H,6-7,10-13,33H2,1-3H3,(H,34,40);1H.

What are the key properties of 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride?

7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride has a molecular weight of 640.97 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 66861047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).