ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate

C24H32N4O6S — CID 124770874

About ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 124770874) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 124770874
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)C1
• InChI: InChI=1S/C24H32N4O6S/c1-3-34-23(30)18-8-6-11-26(15-18)22(29)16-27-21-10-9-20(13-19(21)14-25-24(27)31)35(32,33)28-12-5-4-7-17(28)2/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VVEIQHRXBJJYGV-QZTJIDSGSA-N
• XLogP: 1.76
• TPSA: 118.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate (CID 124770874) is ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)C1.

What is the InChIKey of ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is VVEIQHRXBJJYGV-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-3-34-23(30)18-8-6-11-26(15-18)22(29)16-27-21-10-9-20(13-19(21)14-25-24(27)31)35(32,33)28-12-5-4-7-17(28)2/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate?

ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxoquinazolin-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 124770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).