1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid

C23H28ClN3O3 — CID 11235918

IUPAC1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C23H28ClN3O3/c24-18-7-8-19-17(22(18)26-21(28)14-15-4-2-1-3-5-15)6-9-20(25-19)27-12-10-16(11-13-27)23(29)30/h6-9,15-16H,1-5,10-14H2,(H,26,28)(H,29,30)
InChIKeyXBOFTQJEMSYMKJ-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.10
Rot. Bonds5

About 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid

1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 11235918) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID11235918
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C23H28ClN3O3/c24-18-7-8-19-17(22(18)26-21(28)14-15-4-2-1-3-5-15)6-9-20(25-19)27-12-10-16(11-13-27)23(29)30/h6-9,15-16H,1-5,10-14H2,(H,26,28)(H,29,30)
InChIKeyXBOFTQJEMSYMKJ-UHFFFAOYSA-N
XLogP5.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid (CID 11235918) is 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid is O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is XBOFTQJEMSYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c24-18-7-8-19-17(22(18)26-21(28)14-15-4-2-1-3-5-15)6-9-20(25-19)27-12-10-16(11-13-27)23(29)30/h6-9,15-16H,1-5,10-14H2,(H,26,28)(H,29,30).
What are the key properties of 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid?
1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 429.95 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11235918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).