(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

C26H25Cl2N3O5 — CID 68592571

IUPAC(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C26H25Cl2N3O5/c1-36-25(33)21(30-24(32)22-7-2-3-12-31(22)26(34)35)14-15-8-10-19-16(13-15)9-11-20(29-19)23-17(27)5-4-6-18(23)28/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,30,32)(H,34,35)/t21?,22-/m0/s1
InChIKeyOSZKOOMBUGNWIH-KEKNWZKVSA-N
MW530.41 g/mol
LogP4.94
Rot. Bonds6

About (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 68592571) has the molecular formula C26H25Cl2N3O5 and a molecular weight of 530.41 g/mol. Its IUPAC name is (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID68592571
Molecular FormulaC26H25Cl2N3O5
Molecular Weight530.41 g/mol
Exact Mass529.12
IUPAC Name(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C26H25Cl2N3O5/c1-36-25(33)21(30-24(32)22-7-2-3-12-31(22)26(34)35)14-15-8-10-19-16(13-15)9-11-20(29-19)23-17(27)5-4-6-18(23)28/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,30,32)(H,34,35)/t21?,22-/m0/s1
InChIKeyOSZKOOMBUGNWIH-KEKNWZKVSA-N
XLogP4.94
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 24755561
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170659
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
CID 53495893
CID 53495893
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87722212
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 68592571) is (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is OSZKOOMBUGNWIH-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5/c1-36-25(33)21(30-24(32)22-7-2-3-12-31(22)26(34)35)14-15-8-10-19-16(13-15)9-11-20(29-19)23-17(27)5-4-6-18(23)28/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,30,32)(H,34,35)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 530.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68592571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).