6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid

C23H18ClN3O2 — CID 162647689

IUPAC6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccccn2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-16-9-10-19-18(12-16)21(15-6-2-1-3-7-15)22(23(28)29)20(27-19)14-25-13-17-8-4-5-11-26-17/h1-12,25H,13-14H2,(H,28,29)
InChIKeyBMDXTVXKECMDSR-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.94
Rot. Bonds6

About 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid

6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid (PubChem CID 162647689) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid
PubChem CID162647689
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccccn2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-16-9-10-19-18(12-16)21(15-6-2-1-3-7-15)22(23(28)29)20(27-19)14-25-13-17-8-4-5-11-26-17/h1-12,25H,13-14H2,(H,28,29)
InChIKeyBMDXTVXKECMDSR-UHFFFAOYSA-N
XLogP4.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid (CID 162647689) is 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid is O=C(O)c1c(CNCc2ccccn2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid?
The InChIKey is BMDXTVXKECMDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c24-16-9-10-19-18(12-16)21(15-6-2-1-3-7-15)22(23(28)29)20(27-19)14-25-13-17-8-4-5-11-26-17/h1-12,25H,13-14H2,(H,28,29).
What are the key properties of 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid?
6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 162647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).