(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C27H30N4O5S — CID 92888296

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92888296) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• PubChem CID: 92888296
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1
• InChI: InChI=1S/C27H30N4O5S/c32-27(28-16-19-5-9-24-25(14-19)36-18-35-24)21-4-3-11-30(17-21)26-10-6-20-15-22(7-8-23(20)29-26)37(33,34)31-12-1-2-13-31/h5-10,14-15,21H,1-4,11-13,16-18H2,(H,28,32)/t21-/m1/s1
• InChIKey: ZUKKQYHHFYIBGV-OAQYLSRUSA-N
• XLogP: 3.28
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92888296) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The InChIKey is ZUKKQYHHFYIBGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O5S/c32-27(28-16-19-5-9-24-25(14-19)36-18-35-24)21-4-3-11-30(17-21)26-10-6-20-15-22(7-8-23(20)29-26)37(33,34)31-12-1-2-13-31/h5-10,14-15,21H,1-4,11-13,16-18H2,(H,28,32)/t21-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92888296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).