N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide

C68H83N19O11 — CID 158498811

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 158498811) has the molecular formula C68H83N19O11 and a molecular weight of 1342.53 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 158498811
• Molecular Formula: C68H83N19O11
• Molecular Weight: 1342.53 g/mol
• Exact Mass: 1341.65
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide
• SMILES: CNC1CC(C(=O)NCCc2ccc3c(c2)OCO3)N(c2nc(-n3ccnc3)n(C)c2C)C1.Cc1c(N2C(=O)OCCC2CCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C.Cc1c(N2CC(O)CC2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1C
• InChI: InChI=1S/C23H29N7O3.C23H28N6O4.C22H26N6O4/c1-15-21(27-23(28(15)3)29-9-8-25-13-29)30-12-17(24-2)11-18(30)22(31)26-7-6-16-4-5-19-20(10-16)33-14-32-19;1-15-21(26-23(27(15)2)28-8-7-24-14-28)29-13-17(30)12-18(29)22(31)25-6-5-16-3-4-19-20(11-16)33-10-9-32-19;1-15-20(25-21(26(15)2)27-9-8-24-13-27)28-17(6-10-30-22(28)29)5-7-23-12-16-3-4-18-19(11-16)32-14-31-18/h4-5,8-10,13,17-18,24H,6-7,11-12,14H2,1-3H3,(H,26,31);3-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,1-2H3,(H,25,31);3-4,8-9,11,13,17,23H,5-7,10,12,14H2,1-2H3
• InChIKey: HJQANEABUXBYFZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 300.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide (CID 158498811) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide is CNC1CC(C(=O)NCCc2ccc3c(c2)OCO3)N(c2nc(-n3ccnc3)n(C)c2C)C1.Cc1c(N2C(=O)OCCC2CCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C.Cc1c(N2CC(O)CC2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1C.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is HJQANEABUXBYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3.C23H28N6O4.C22H26N6O4/c1-15-21(27-23(28(15)3)29-9-8-25-13-29)30-12-17(24-2)11-18(30)22(31)26-7-6-16-4-5-19-20(10-16)33-14-32-19;1-15-21(26-23(27(15)2)28-8-7-24-14-28)29-13-17(30)12-18(29)22(31)25-6-5-16-3-4-19-20(11-16)33-10-9-32-19;1-15-20(25-21(26(15)2)27-9-8-24-13-27)28-17(6-10-30-22(28)29)5-7-23-12-16-3-4-18-19(11-16)32-14-31-18/h4-5,8-10,13,17-18,24H,6-7,11-12,14H2,1-3H3,(H,26,31);3-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,1-2H3,(H,25,31);3-4,8-9,11,13,17,23H,5-7,10,12,14H2,1-2H3.

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 1342.53 g/mol, XLogP of 4.69, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-4-(methylamino)pyrrolidine-2-carboxamide;4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-3-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)-1,3-oxazinan-2-one;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158498811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).