1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one

C54H66N8O7 — CID 123738354

About 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one

1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one (PubChem CID 123738354) has the molecular formula C54H66N8O7 and a molecular weight of 939.17 g/mol. Its IUPAC name is 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one
• PubChem CID: 123738354
• Molecular Formula: C54H66N8O7
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.51
• IUPAC Name: 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one
• SMILES: COC(O)NC(CN1CCCC1C1=NC=C(c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc32)CC23CC2(O)C13)C(C)C
• InChI: InChI=1S/C54H66N8O7/c1-30(2)39(58-51(64)67-5)28-60-20-10-14-41(60)46-47-53(29-54(47,53)66)25-36(26-55-46)33-16-18-37-43-23-35-22-34(17-19-40(35)62(43)50(69-44(37)24-33)32-12-8-7-9-13-32)38-27-56-48(57-38)42-15-11-21-61(42)49(63)45(31(3)4)59-52(65)68-6/h7-9,12-13,16-19,22-24,26-27,30-31,39,41-42,45,47,50-52,58-59,64-66H,10-11,14-15,20-21,25,28-29H2,1-6H3,(H,56,57)
• InChIKey: GOCYPIGIKQCSMV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 181.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?

The IUPAC name of 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one (CID 123738354) is 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one is COC(O)NC(CN1CCCC1C1=NC=C(c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)ccc32)CC23CC2(O)C13)C(C)C.

What is the InChIKey of 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?

The InChIKey is GOCYPIGIKQCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N8O7/c1-30(2)39(58-51(64)67-5)28-60-20-10-14-41(60)46-47-53(29-54(47,53)66)25-36(26-55-46)33-16-18-37-43-23-35-22-34(17-19-40(35)62(43)50(69-44(37)24-33)32-12-8-7-9-13-32)38-27-56-48(57-38)42-15-11-21-61(42)49(63)45(31(3)4)59-52(65)68-6/h7-9,12-13,16-19,22-24,26-27,30-31,39,41-42,45,47,50-52,58-59,64-66H,10-11,14-15,20-21,25,28-29H2,1-6H3,(H,56,57).

What are the key properties of 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?

1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one has a molecular weight of 939.17 g/mol, XLogP of 6.78, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-[8-hydroxy-6-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-5-azatricyclo[5.2.0.01,8]nona-3,5-dien-3-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one is sourced from PubChem (CID 123738354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).