methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H43N5O4 — CID 90385549

About methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90385549) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90385549
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(O)c4c3C3CCC4C3)c3c2C2CCC3N2C)[nH]1)C(C)C
• InChI: InChI=1S/C36H43N5O4/c1-18(2)33(39-36(44)45-4)35(43)41-15-5-6-27(41)34-37-17-24(38-34)23-10-9-22(31-25-12-13-26(32(23)31)40(25)3)21-11-14-28(42)30-20-8-7-19(16-20)29(21)30/h9-11,14,17-20,25-27,33,42H,5-8,12-13,15-16H2,1-4H3,(H,37,38)(H,39,44)
• InChIKey: XWVBKEVXRDJRHF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90385549) is methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(O)c4c3C3CCC4C3)c3c2C2CCC3N2C)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XWVBKEVXRDJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-18(2)33(39-36(44)45-4)35(43)41-15-5-6-27(41)34-37-17-24(38-34)23-10-9-22(31-25-12-13-26(32(23)31)40(25)3)21-11-14-28(42)30-20-8-7-19(16-20)29(21)30/h9-11,14,17-20,25-27,33,42H,5-8,12-13,15-16H2,1-4H3,(H,37,38)(H,39,44).

What are the key properties of methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 609.77 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90385549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).