2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C51H64N10O8 — CID 123176923

About 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123176923) has the molecular formula C51H64N10O8 and a molecular weight of 945.13 g/mol. Its IUPAC name is 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123176923
• Molecular Formula: C51H64N10O8
• Molecular Weight: 945.13 g/mol
• Exact Mass: 944.49
• IUPAC Name: 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CNc1cc(C2Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(O)OC)C(C)C)[nH]5)ccc4n32)ccc1OC
• InChI: InChI=1S/C51H64N10O8/c1-27(2)43(57-50(64)67-7)47(62)59-19-9-11-38(59)45-53-25-35(55-45)29-14-17-37-32(21-29)23-40-33-16-13-30(24-42(33)69-49(61(37)40)31-15-18-41(66-6)34(22-31)52-5)36-26-54-46(56-36)39-12-10-20-60(39)48(63)44(28(3)4)58-51(65)68-8/h13-18,21-28,38-39,43-44,49-52,57-58,64-65H,9-12,19-20H2,1-8H3,(H,53,55)(H,54,56)
• InChIKey: OPGRPGHYUUDZCL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 216.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.13
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123176923) is 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CNc1cc(C2Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(O)OC)C(C)C)[nH]5)ccc4n32)ccc1OC.

What is the InChIKey of 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is OPGRPGHYUUDZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N10O8/c1-27(2)43(57-50(64)67-7)47(62)59-19-9-11-38(59)45-53-25-35(55-45)29-14-17-37-32(21-29)23-40-33-16-13-30(24-42(33)69-49(61(37)40)31-15-18-41(66-6)34(22-31)52-5)36-26-54-46(56-36)39-12-10-20-60(39)48(63)44(28(3)4)58-51(65)68-8/h13-18,21-28,38-39,43-44,49-52,57-58,64-65H,9-12,19-20H2,1-8H3,(H,53,55)(H,54,56).

What are the key properties of 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 945.13 g/mol, XLogP of 6.48, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123176923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).