6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid

C19H21N5O3 — CID 10451597

IUPAC6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
SMILESN#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C19H21N5O3/c20-3-4-22-5-7-23(8-6-22)17-10-16-13(9-15(17)21)18(25)14(19(26)27)11-24(16)12-1-2-12/h9-12H,1-2,4-8,21H2,(H,26,27)
InChIKeyFPOUTDDTBQFOFF-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.26
Rot. Bonds4

About 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid

6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 10451597) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
PubChem CID10451597
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
SMILESN#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C19H21N5O3/c20-3-4-22-5-7-23(8-6-22)17-10-16-13(9-15(17)21)18(25)14(19(26)27)11-24(16)12-1-2-12/h9-12H,1-2,4-8,21H2,(H,26,27)
InChIKeyFPOUTDDTBQFOFF-UHFFFAOYSA-N
XLogP1.26
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
7-[4-[[15-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methoxy]-15-oxopentadecanoyl]oxymethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 57402622
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544609
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11361110
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid (CID 10451597) is 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid is N#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FPOUTDDTBQFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-3-4-22-5-7-23(8-6-22)17-10-16-13(9-15(17)21)18(25)14(19(26)27)11-24(16)12-1-2-12/h9-12H,1-2,4-8,21H2,(H,26,27).
What are the key properties of 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10451597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).