3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid

C23H23ClN4O3 — CID 25146221

IUPAC3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid
SMILESO=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C23H23ClN4O3/c24-16-4-5-19-20(6-7-25-21(19)12-16)26-17-10-15(23(30)31)11-18(13-17)27-22(29)14-28-8-2-1-3-9-28/h4-7,10-13H,1-3,8-9,14H2,(H,25,26)(H,27,29)(H,30,31)
InChIKeyMHYHPVQNLIGQTG-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.75
Rot. Bonds6

About 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid

3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid (PubChem CID 25146221) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid
PubChem CID25146221
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid
SMILESO=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C23H23ClN4O3/c24-16-4-5-19-20(6-7-25-21(19)12-16)26-17-10-15(23(30)31)11-18(13-17)27-22(29)14-28-8-2-1-3-9-28/h4-7,10-13H,1-3,8-9,14H2,(H,25,26)(H,27,29)(H,30,31)
InChIKeyMHYHPVQNLIGQTG-UHFFFAOYSA-N
XLogP4.75
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid (CID 25146221) is 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid is O=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid?
The InChIKey is MHYHPVQNLIGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-16-4-5-19-20(6-7-25-21(19)12-16)26-17-10-15(23(30)31)11-18(13-17)27-22(29)14-28-8-2-1-3-9-28/h4-7,10-13H,1-3,8-9,14H2,(H,25,26)(H,27,29)(H,30,31).
What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid?
3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid has a molecular weight of 438.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 25146221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).