1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid

C24H30ClN3O3 — CID 11202485

IUPAC1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(CCC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C24H30ClN3O3/c25-19-8-9-20-18(23(19)27-22(29)11-6-16-4-2-1-3-5-16)7-10-21(26-20)28-14-12-17(13-15-28)24(30)31/h7-10,16-17H,1-6,11-15H2,(H,27,29)(H,30,31)
InChIKeyCOJCWDWLMDYPQG-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.49
Rot. Bonds6

About 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid

1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 11202485) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID11202485
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(CCC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C24H30ClN3O3/c25-19-8-9-20-18(23(19)27-22(29)11-6-16-4-2-1-3-5-16)7-10-21(26-20)28-14-12-17(13-15-28)24(30)31/h7-10,16-17H,1-6,11-15H2,(H,27,29)(H,30,31)
InChIKeyCOJCWDWLMDYPQG-UHFFFAOYSA-N
XLogP5.49
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11441307
CID 11441307
CID 11190463
CID 11190463
CID 127044027
CID 127044027
CID 127044140
CID 127044140
CID 11384286
CID 11384286
CID 72859866
CID 72859866
CID 67454241
CID 67454241
CID 11236408
CID 11236408
CID 11341758
CID 11341758
CID 11341759
CID 11341759
CID 11408427
CID 11408427
CID 11430386
CID 11430386

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid (CID 11202485) is 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid is O=C(CCC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is COJCWDWLMDYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c25-19-8-9-20-18(23(19)27-22(29)11-6-16-4-2-1-3-5-16)7-10-21(26-20)28-14-12-17(13-15-28)24(30)31/h7-10,16-17H,1-6,11-15H2,(H,27,29)(H,30,31).
What are the key properties of 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid?
1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 443.98 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(3-cyclohexylpropanoylamino)quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11202485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).