2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid

C29H35N3O4S — CID 66853547

IUPAC2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cccc3cc(S(=O)(=O)c4cccc(N5CCCC5)c4)cnc23)CCN1C(=O)O
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)26-17-20(12-15-32(26)28(33)34)25-11-6-8-21-16-24(19-30-27(21)25)37(35,36)23-10-7-9-22(18-23)31-13-4-5-14-31/h6-11,16,18-20,26H,4-5,12-15,17H2,1-3H3,(H,33,34)
InChIKeyIOXCXMKSIGUYHA-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.94
Rot. Bonds4

About 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid (PubChem CID 66853547) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid
PubChem CID66853547
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cccc3cc(S(=O)(=O)c4cccc(N5CCCC5)c4)cnc23)CCN1C(=O)O
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)26-17-20(12-15-32(26)28(33)34)25-11-6-8-21-16-24(19-30-27(21)25)37(35,36)23-10-7-9-22(18-23)31-13-4-5-14-31/h6-11,16,18-20,26H,4-5,12-15,17H2,1-3H3,(H,33,34)
InChIKeyIOXCXMKSIGUYHA-UHFFFAOYSA-N
XLogP5.94
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid (CID 66853547) is 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2cccc3cc(S(=O)(=O)c4cccc(N5CCCC5)c4)cnc23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid?
The InChIKey is IOXCXMKSIGUYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-29(2,3)26-17-20(12-15-32(26)28(33)34)25-11-6-8-21-16-24(19-30-27(21)25)37(35,36)23-10-7-9-22(18-23)31-13-4-5-14-31/h6-11,16,18-20,26H,4-5,12-15,17H2,1-3H3,(H,33,34).
What are the key properties of 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid has a molecular weight of 521.68 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66853547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).