6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid

C18H22ClN3O2 — CID 118555993

IUPAC6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid
SMILESCC(C)N(C)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1
InChIInChI=1S/C18H22ClN3O2/c1-11(2)21(3)12-8-9-22(10-12)16-7-4-13-15(20-16)6-5-14(19)17(13)18(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,23,24)
InChIKeyDHVAUFHZIIXTHA-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.51
Rot. Bonds4

About 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid

6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid (PubChem CID 118555993) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid
PubChem CID118555993
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid
SMILESCC(C)N(C)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1
InChIInChI=1S/C18H22ClN3O2/c1-11(2)21(3)12-8-9-22(10-12)16-7-4-13-15(20-16)6-5-14(19)17(13)18(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,23,24)
InChIKeyDHVAUFHZIIXTHA-UHFFFAOYSA-N
XLogP3.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid (CID 118555993) is 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid is CC(C)N(C)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1.
What is the InChIKey of 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The InChIKey is DHVAUFHZIIXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11(2)21(3)12-8-9-22(10-12)16-7-4-13-15(20-16)6-5-14(19)17(13)18(23)24/h4-7,11-12H,8-10H2,1-3H3,(H,23,24).
What are the key properties of 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid?
6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid has a molecular weight of 347.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid is sourced from PubChem (CID 118555993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).