4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid

C18H22ClN3O3 — CID 141192043

IUPAC4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)Oc1cc2ncc(C(=O)O)c(Cl)c2cc1N1CCN(C)CC1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)25-16-9-14-12(17(19)13(10-20-14)18(23)24)8-15(16)22-6-4-21(3)5-7-22/h8-11H,4-7H2,1-3H3,(H,23,24)
InChIKeyXNEYJGMUSYWCSX-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.13
Rot. Bonds4

About 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid

4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid (PubChem CID 141192043) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid
PubChem CID141192043
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)Oc1cc2ncc(C(=O)O)c(Cl)c2cc1N1CCN(C)CC1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)25-16-9-14-12(17(19)13(10-20-14)18(23)24)8-15(16)22-6-4-21(3)5-7-22/h8-11H,4-7H2,1-3H3,(H,23,24)
InChIKeyXNEYJGMUSYWCSX-UHFFFAOYSA-N
XLogP3.13
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid?
The IUPAC name of 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid (CID 141192043) is 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid is CC(C)Oc1cc2ncc(C(=O)O)c(Cl)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid?
The InChIKey is XNEYJGMUSYWCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11(2)25-16-9-14-12(17(19)13(10-20-14)18(23)24)8-15(16)22-6-4-21(3)5-7-22/h8-11H,4-7H2,1-3H3,(H,23,24).
What are the key properties of 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid?
4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid has a molecular weight of 363.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylic acid is sourced from PubChem (CID 141192043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).