1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol

C28H29FN4O3 — CID 142486802

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
SMILESCO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H25FN4O2.CH4O/c28-23-13-22-24(32(21-6-7-21)16-20(17-33)27(22)34)14-25(23)31-11-9-30(10-12-31)15-19-4-1-3-18-5-2-8-29-26(18)19;1-2/h1-5,8,13-14,16-17,21H,6-7,9-12,15H2;2H,1H3
InChIKeyWIQRGXXQJDUCHL-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.77
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol (PubChem CID 142486802) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
PubChem CID142486802
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
SMILESCO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H25FN4O2.CH4O/c28-23-13-22-24(32(21-6-7-21)16-20(17-33)27(22)34)14-25(23)31-11-9-30(10-12-31)15-19-4-1-3-18-5-2-8-29-26(18)19;1-2/h1-5,8,13-14,16-17,21H,6-7,9-12,15H2;2H,1H3
InChIKeyWIQRGXXQJDUCHL-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol with MolForge

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Launch Full Analysis

Related Compounds

bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
CID 157092827
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486806
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
CID 54289328
1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 134695273
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
CID 71747524
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-[(2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46861235
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol (CID 142486802) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol is CO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4cccc5cccnc45)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The InChIKey is WIQRGXXQJDUCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2.CH4O/c28-23-13-22-24(32(21-6-7-21)16-20(17-33)27(22)34)14-25(23)31-11-9-30(10-12-31)15-19-4-1-3-18-5-2-8-29-26(18)19;1-2/h1-5,8,13-14,16-17,21H,6-7,9-12,15H2;2H,1H3.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol has a molecular weight of 488.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol is sourced from PubChem (CID 142486802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).