(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H33ClN2O3 — CID 56644429

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN3CCCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H33ClN2O3/c1-18-16-23-22(13-12-21(30-23)17-31-14-6-5-7-15-31)25(19-8-10-20(29)11-9-19)24(18)26(27(32)33)34-28(2,3)4/h8-13,16,26H,5-7,14-15,17H2,1-4H3,(H,32,33)/t26-/m0/s1
InChIKeyPPBSWVPDPHSCBM-SANMLTNESA-N
MW481.04 g/mol
LogP6.79
Rot. Bonds6

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644429) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644429
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN3CCCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H33ClN2O3/c1-18-16-23-22(13-12-21(30-23)17-31-14-6-5-7-15-31)25(19-8-10-20(29)11-9-19)24(18)26(27(32)33)34-28(2,3)4/h8-13,16,26H,5-7,14-15,17H2,1-4H3,(H,32,33)/t26-/m0/s1
InChIKeyPPBSWVPDPHSCBM-SANMLTNESA-N
XLogP6.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644429) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CN3CCCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PPBSWVPDPHSCBM-SANMLTNESA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-18-16-23-22(13-12-21(30-23)17-31-14-6-5-7-15-31)25(19-8-10-20(29)11-9-19)24(18)26(27(32)33)34-28(2,3)4/h8-13,16,26H,5-7,14-15,17H2,1-4H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 481.04 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).