1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid

C24H23ClN4O3 — CID 21183949

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H23ClN4O3/c1-32-22-5-3-16(11-19(22)25)14-27-21-12-23(29-8-6-17(7-9-29)24(30)31)28-20-4-2-15(13-26)10-18(20)21/h2-5,10-12,17H,6-9,14H2,1H3,(H,27,28)(H,30,31)
InChIKeyWPNYTUNKRKWRFR-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 21183949) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID21183949
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H23ClN4O3/c1-32-22-5-3-16(11-19(22)25)14-27-21-12-23(29-8-6-17(7-9-29)24(30)31)28-20-4-2-15(13-26)10-18(20)21/h2-5,10-12,17H,6-9,14H2,1H3,(H,27,28)(H,30,31)
InChIKeyWPNYTUNKRKWRFR-UHFFFAOYSA-N
XLogP4.68
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid (CID 21183949) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid is COc1ccc(CNc2cc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WPNYTUNKRKWRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-32-22-5-3-16(11-19(22)25)14-27-21-12-23(29-8-6-17(7-9-29)24(30)31)28-20-4-2-15(13-26)10-18(20)21/h2-5,10-12,17H,6-9,14H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 450.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21183949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).