2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol

C45H55N9O2 — CID 123156308

About 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol

2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol (PubChem CID 123156308) has the molecular formula C45H55N9O2 and a molecular weight of 754.00 g/mol. Its IUPAC name is 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol
• PubChem CID: 123156308
• Molecular Formula: C45H55N9O2
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.45
• IUPAC Name: 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol
• SMILES: CC(C)C(N)CN1CCCC1c1cnc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4ncc(C5CCCN5C(O)C(N)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C45H55N9O2/c1-26(2)33(46)25-52-18-8-12-37(52)34-23-48-43(50-34)30-14-16-32-39-21-31-20-29(15-17-36(31)54(39)45(56-40(32)22-30)28-10-6-5-7-11-28)42-49-24-35(51-42)38-13-9-19-53(38)44(55)41(47)27(3)4/h5-7,10-11,14-17,20-24,26-27,33,37-38,41,44-45,55H,8-9,12-13,18-19,25,46-47H2,1-4H3,(H,48,50)(H,49,51)
• InChIKey: JBFHKETVPQCUTN-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 150.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol?

The IUPAC name of 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol (CID 123156308) is 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol.

What is the SMILES notation for 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol?

The canonical SMILES for 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol is CC(C)C(N)CN1CCCC1c1cnc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4ncc(C5CCCN5C(O)C(N)C(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol?

The InChIKey is JBFHKETVPQCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N9O2/c1-26(2)33(46)25-52-18-8-12-37(52)34-23-48-43(50-34)30-14-16-32-39-21-31-20-29(15-17-36(31)54(39)45(56-40(32)22-30)28-10-6-5-7-11-28)42-49-24-35(51-42)38-13-9-19-53(38)44(55)41(47)27(3)4/h5-7,10-11,14-17,20-24,26-27,33,37-38,41,44-45,55H,8-9,12-13,18-19,25,46-47H2,1-4H3,(H,48,50)(H,49,51).

What are the key properties of 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol?

2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol has a molecular weight of 754.00 g/mol, XLogP of 7.59, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[2-[3-[5-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 123156308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).