2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide

C21H20N6O4 — CID 123341453

About 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide

2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 123341453) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 123341453
• Molecular Formula: C21H20N6O4
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide
• SMILES: NC(=O)N1CC(O)CC1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C21H20N6O4/c22-21(29)26-10-12(28)8-14(26)20-25-18(11-1-2-16-17(7-11)31-6-5-30-16)15-9-24-19-13(27(15)20)3-4-23-19/h1-4,7,9,12,14,23,28H,5-6,8,10H2,(H2,22,29)
• InChIKey: RRNZQOVCRLOYOL-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide (CID 123341453) is 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide is NC(=O)N1CC(O)CC1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12.

What is the InChIKey of 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide?

The InChIKey is RRNZQOVCRLOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-21(29)26-10-12(28)8-14(26)20-25-18(11-1-2-16-17(7-11)31-6-5-30-16)15-9-24-19-13(27(15)20)3-4-23-19/h1-4,7,9,12,14,23,28H,5-6,8,10H2,(H2,22,29).

What are the key properties of 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide?

2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 123341453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).