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

C24H30ClN3O3 — CID 11316716

IUPAC2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C24H30ClN3O3/c25-19-7-8-20-18(24(19)27-22(29)14-16-4-2-1-3-5-16)6-9-21(26-20)28-12-10-17(11-13-28)15-23(30)31/h6-9,16-17H,1-5,10-15H2,(H,27,29)(H,30,31)
InChIKeyKMSLNTMWMNFOGN-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.49
Rot. Bonds6

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

2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid (PubChem CID 11316716) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid
PubChem CID11316716
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C24H30ClN3O3/c25-19-7-8-20-18(24(19)27-22(29)14-16-4-2-1-3-5-16)6-9-21(26-20)28-12-10-17(11-13-28)15-23(30)31/h6-9,16-17H,1-5,10-15H2,(H,27,29)(H,30,31)
InChIKeyKMSLNTMWMNFOGN-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid (CID 11316716) is 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)CC1.
What is the InChIKey of 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is KMSLNTMWMNFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c25-19-7-8-20-18(24(19)27-22(29)14-16-4-2-1-3-5-16)6-9-21(26-20)28-12-10-17(11-13-28)15-23(30)31/h6-9,16-17H,1-5,10-15H2,(H,27,29)(H,30,31).
What are the key properties of 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid?
2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic 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 2-[1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11316716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).