(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

C27H30N4O4S — CID 134306906

IUPAC(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)nc1-c1ccccc1C1CC1
InChIInChI=1S/C27H30N4O4S/c1-18-11-14-22(28-25(18)21-8-4-3-7-20(21)19-12-13-19)30-36(34,35)24-10-5-9-23(29-24)31-16-6-15-27(2,17-31)26(32)33/h3-5,7-11,14,19H,6,12-13,15-17H2,1-2H3,(H,28,30)(H,32,33)/t27-/m1/s1
InChIKeyIPEUOTFUPHQOIL-HHHXNRCGSA-N
MW506.63 g/mol
LogP4.82
Rot. Bonds7

About (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134306906) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID134306906
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)nc1-c1ccccc1C1CC1
InChIInChI=1S/C27H30N4O4S/c1-18-11-14-22(28-25(18)21-8-4-3-7-20(21)19-12-13-19)30-36(34,35)24-10-5-9-23(29-24)31-16-6-15-27(2,17-31)26(32)33/h3-5,7-11,14,19H,6,12-13,15-17H2,1-2H3,(H,28,30)(H,32,33)/t27-/m1/s1
InChIKeyIPEUOTFUPHQOIL-HHHXNRCGSA-N
XLogP4.82
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134306906) is (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is Cc1ccc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)nc1-c1ccccc1C1CC1.
What is the InChIKey of (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is IPEUOTFUPHQOIL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-18-11-14-22(28-25(18)21-8-4-3-7-20(21)19-12-13-19)30-36(34,35)24-10-5-9-23(29-24)31-16-6-15-27(2,17-31)26(32)33/h3-5,7-11,14,19H,6,12-13,15-17H2,1-2H3,(H,28,30)(H,32,33)/t27-/m1/s1.
What are the key properties of (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 506.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).