methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C50H59N7O4 — CID 123875417

About methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123875417) has the molecular formula C50H59N7O4 and a molecular weight of 822.07 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123875417
• Molecular Formula: C50H59N7O4
• Molecular Weight: 822.07 g/mol
• Exact Mass: 821.46
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C=C(CN1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)c3c2CC2(CCCC2)C3)[nH]1)C(C)C
• InChI: InChI=1S/C50H59N7O4/c1-28(2)30(5)27-56-21-9-11-39(56)46-51-25-37(53-46)32-14-13-31(35-23-50(24-36(32)35)19-7-8-20-50)33-15-16-34(44-42-18-17-41(61-42)43(33)44)38-26-52-47(54-38)40-12-10-22-57(40)48(58)45(29(3)4)55-49(59)60-6/h13-18,25-26,28-29,39-40,45H,5,7-12,19-24,27H2,1-4,6H3,(H,51,53)(H,52,54)(H,55,59)
• InChIKey: UGZVQIMSKLWSHC-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 132.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.07
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123875417) is methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=C(CN1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)c3c2CC2(CCCC2)C3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is UGZVQIMSKLWSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N7O4/c1-28(2)30(5)27-56-21-9-11-39(56)46-51-25-37(53-46)32-14-13-31(35-23-50(24-36(32)35)19-7-8-20-50)33-15-16-34(44-42-18-17-41(61-42)43(33)44)38-26-52-47(54-38)40-12-10-22-57(40)48(58)45(29(3)4)55-49(59)60-6/h13-18,25-26,28-29,39-40,45H,5,7-12,19-24,27H2,1-4,6H3,(H,51,53)(H,52,54)(H,55,59).

What are the key properties of methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 822.07 g/mol, XLogP of 10.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[6-[7-[2-[1-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).