methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C42H48N4O4 — CID 144689935

About methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 144689935) has the molecular formula C42H48N4O4 and a molecular weight of 672.87 g/mol. Its IUPAC name is methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 144689935
• Molecular Formula: C42H48N4O4
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.37
• IUPAC Name: methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=C5C(=C(O)CC4)C4CCC5C4)c4c3C3C=CC4C3)cc2)[nH]1
• InChI: InChI=1S/C42H48N4O4/c1-22(2)39(45-42(49)50-3)41(48)46-18-4-5-33(46)40-43-21-32(44-40)24-8-6-23(7-9-24)29-14-15-30(36-26-11-10-25(19-26)35(29)36)31-16-17-34(47)38-28-13-12-27(20-28)37(31)38/h6-11,14-15,21-22,25-28,33,39,41,47-48H,4-5,12-13,16-20H2,1-3H3,(H,43,44)(H,45,49)
• InChIKey: XJAOAWFYDNJFLI-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 144689935) is methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=C5C(=C(O)CC4)C4CCC5C4)c4c3C3C=CC4C3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is XJAOAWFYDNJFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O4/c1-22(2)39(45-42(49)50-3)41(48)46-18-4-5-33(46)40-43-21-32(44-40)24-8-6-23(7-9-24)29-14-15-30(36-26-11-10-25(19-26)35(29)36)31-16-17-34(47)38-28-13-12-27(20-28)37(31)38/h6-11,14-15,21-22,25-28,33,39,41,47-48H,4-5,12-13,16-20H2,1-3H3,(H,43,44)(H,45,49).

What are the key properties of methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 672.87 g/mol, XLogP of 8.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-1-[2-[5-[4-[6-(6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,6-dienyl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 144689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).