4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid

C23H18ClN3O2 — CID 155569091

IUPAC4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid
SMILESC[C@@H](Nc1c(C(=O)O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c1-14(15-4-7-18(24)8-5-15)27-22-19-11-16(17-3-2-10-25-12-17)6-9-21(19)26-13-20(22)23(28)29/h2-14H,1H3,(H,26,27)(H,28,29)/t14-/m1/s1
InChIKeyCTSKGPCOFZYIBJ-CQSZACIVSA-N
MW403.87 g/mol
LogP5.82
Rot. Bonds5

About 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid (PubChem CID 155569091) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid
PubChem CID155569091
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid
SMILESC[C@@H](Nc1c(C(=O)O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2/c1-14(15-4-7-18(24)8-5-15)27-22-19-11-16(17-3-2-10-25-12-17)6-9-21(19)26-13-20(22)23(28)29/h2-14H,1H3,(H,26,27)(H,28,29)/t14-/m1/s1
InChIKeyCTSKGPCOFZYIBJ-CQSZACIVSA-N
XLogP5.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid (CID 155569091) is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid is C[C@@H](Nc1c(C(=O)O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid?
The InChIKey is CTSKGPCOFZYIBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-14(15-4-7-18(24)8-5-15)27-22-19-11-16(17-3-2-10-25-12-17)6-9-21(19)26-13-20(22)23(28)29/h2-14H,1H3,(H,26,27)(H,28,29)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid?
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 155569091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).