methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C45H58FN9O6 — CID 123827316

About methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123827316) has the molecular formula C45H58FN9O6 and a molecular weight of 840.01 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 123827316
• Molecular Formula: C45H58FN9O6
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.45
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)CC(C)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C45H58FN9O6/c1-23(2)38(51-44(58)60-6)42(56)53-14-8-10-34(53)40-47-21-31(49-40)26-12-13-33-28(17-26)20-36-37-29(16-25(5)55(33)36)18-27(19-30(37)46)32-22-48-41(50-32)35-11-9-15-54(35)43(57)39(24(3)4)52-45(59)61-7/h12-13,17-25,34-35,38-39,43-44,51,57-58H,8-11,14-16H2,1-7H3,(H,47,49)(H,48,50)(H,52,59)
• InChIKey: VKDBVJDPOACFQQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123827316) is methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)CC(C)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The InChIKey is VKDBVJDPOACFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58FN9O6/c1-23(2)38(51-44(58)60-6)42(56)53-14-8-10-34(53)40-47-21-31(49-40)26-12-13-33-28(17-26)20-36-37-29(16-25(5)55(33)36)18-27(19-30(37)46)32-22-48-41(50-32)35-11-9-15-54(35)43(57)39(24(3)4)52-45(59)61-7/h12-13,17-25,34-35,38-39,43-44,51,57-58H,8-11,14-16H2,1-7H3,(H,47,49)(H,48,50)(H,52,59).

What are the key properties of methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 840.01 g/mol, XLogP of 6.38, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-10-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123827316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).