1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol

C29H31FN4O3 — CID 142486806

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
SMILESCO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C28H27FN4O2.CH4O/c29-25-15-24-26(33(23-7-8-23)18-21(19-34)28(24)35)16-27(25)32-13-11-30(12-14-32)17-20-3-5-22(6-4-20)31-9-1-2-10-31;1-2/h1-6,9-10,15-16,18-19,23H,7-8,11-14,17H2;2H,1H3
InChIKeyLLYUEFAWGTWPDV-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.01
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol (PubChem CID 142486806) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
PubChem CID142486806
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
SMILESCO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C28H27FN4O2.CH4O/c29-25-15-24-26(33(23-7-8-23)18-21(19-34)28(24)35)16-27(25)32-13-11-30(12-14-32)17-20-3-5-22(6-4-20)31-9-1-2-10-31;1-2/h1-6,9-10,15-16,18-19,23H,7-8,11-14,17H2;2H,1H3
InChIKeyLLYUEFAWGTWPDV-UHFFFAOYSA-N
XLogP4.01
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486802
6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 142486664
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
[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
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
CID 54289328
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
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 159844156
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol (CID 142486806) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol is CO.O=Cc1cn(C2CC2)c2cc(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
The InChIKey is LLYUEFAWGTWPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2.CH4O/c29-25-15-24-26(33(23-7-8-23)18-21(19-34)28(24)35)16-27(25)32-13-11-30(12-14-32)17-20-3-5-22(6-4-20)31-9-1-2-10-31;1-2/h1-6,9-10,15-16,18-19,23H,7-8,11-14,17H2;2H,1H3.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol has a molecular weight of 502.59 g/mol, XLogP of 4.01, 6 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-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol is sourced from PubChem (CID 142486806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).