bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride

C54H51ClF2N8O6 — CID 157092827

IUPACbis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
SMILESCl.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O
InChIInChI=1S/2C27H25FN4O3.ClH/c2*28-22-13-20-23(32(19-6-7-19)16-21(26(20)33)27(34)35)14-24(22)31-11-9-30(10-12-31)15-18-4-1-3-17-5-2-8-29-25(17)18;/h2*1-5,8,13-14,16,19H,6-7,9-12,15H2,(H,34,35);1H
InChIKeyMOJHJVUZIPBDGQ-UHFFFAOYSA-N
MW981.50 g/mol
LogP8.51
Rot. Bonds10

About bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride

bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride (PubChem CID 157092827) has the molecular formula C54H51ClF2N8O6 and a molecular weight of 981.50 g/mol. Its IUPAC name is bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride.

Molecular Properties

Compound Namebis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
PubChem CID157092827
Molecular FormulaC54H51ClF2N8O6
Molecular Weight981.50 g/mol
Exact Mass980.36
IUPAC Namebis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
SMILESCl.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O
InChIInChI=1S/2C27H25FN4O3.ClH/c2*28-22-13-20-23(32(19-6-7-19)16-21(26(20)33)27(34)35)14-24(22)31-11-9-30(10-12-31)15-18-4-1-3-17-5-2-8-29-25(17)18;/h2*1-5,8,13-14,16,19H,6-7,9-12,15H2,(H,34,35);1H
InChIKeyMOJHJVUZIPBDGQ-UHFFFAOYSA-N
XLogP8.51
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.50
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486802
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027191
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 134695273
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
7-[3-[3-(aminomethyl)-2-pyridinyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15288443
1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 127026923
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 155815193

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride?
The IUPAC name of bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride (CID 157092827) is bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride.
What is the SMILES notation for bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride?
The canonical SMILES for bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride is Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O.
What is the InChIKey of bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride?
The InChIKey is MOJHJVUZIPBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25FN4O3.ClH/c2*28-22-13-20-23(32(19-6-7-19)16-21(26(20)33)27(34)35)14-24(22)31-11-9-30(10-12-31)15-18-4-1-3-17-5-2-8-29-25(17)18;/h2*1-5,8,13-14,16,19H,6-7,9-12,15H2,(H,34,35);1H.
What are the key properties of bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride?
bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride has a molecular weight of 981.50 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride is sourced from PubChem (CID 157092827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).