1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C20H16Cl2N2O4 — CID 5276980

IUPAC1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC(=O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H16Cl2N2O4/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-24(16)7-6-17(23)25/h1-5,9-10H,6-8H2,(H2,23,25)(H,27,28)
InChIKeyNLLFGVOXJVFWDR-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276980) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5276980
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC(=O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H16Cl2N2O4/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-24(16)7-6-17(23)25/h1-5,9-10H,6-8H2,(H2,23,25)(H,27,28)
InChIKeyNLLFGVOXJVFWDR-UHFFFAOYSA-N
XLogP3.47
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5276980) is 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is NC(=O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NLLFGVOXJVFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-24(16)7-6-17(23)25/h1-5,9-10H,6-8H2,(H2,23,25)(H,27,28).
What are the key properties of 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).