(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide

C25H28N4O5S — CID 124756104

About (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide

(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 124756104) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 124756104
• Molecular Formula: C25H28N4O5S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1nc(N2CCC[C@H]2C(=O)NCC[C@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12
• InChI: InChI=1S/C25H28N4O5S/c1-16-19-10-9-18(35(2,31)32)14-20(19)28-25(27-16)29-13-5-6-21(29)24(30)26-12-11-17-15-33-22-7-3-4-8-23(22)34-17/h3-4,7-10,14,17,21H,5-6,11-13,15H2,1-2H3,(H,26,30)/t17-,21-/m0/s1
• InChIKey: RSIQAQMBTDXIPE-UWJYYQICSA-N
• XLogP: 2.66
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide (CID 124756104) is (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide is Cc1nc(N2CCC[C@H]2C(=O)NCC[C@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12.

What is the InChIKey of (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is RSIQAQMBTDXIPE-UWJYYQICSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16-19-10-9-18(35(2,31)32)14-20(19)28-25(27-16)29-13-5-6-21(29)24(30)26-12-11-17-15-33-22-7-3-4-8-23(22)34-17/h3-4,7-10,14,17,21H,5-6,11-13,15H2,1-2H3,(H,26,30)/t17-,21-/m0/s1.

What are the key properties of (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?

(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 124756104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).