[5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

C55H45FN8O8 — CID 129212398

About [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

[5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (PubChem CID 129212398) has the molecular formula C55H45FN8O8 and a molecular weight of 965.01 g/mol. Its IUPAC name is [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate.

Molecular Properties

• Compound Name: [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
• PubChem CID: 129212398
• Molecular Formula: C55H45FN8O8
• Molecular Weight: 965.01 g/mol
• Exact Mass: 964.33
• IUPAC Name: [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
• SMILES: Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(OC=O)c4)CC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C55H45FN8O8/c1-28-21-42-44(26-40(28)48-29(2)63-72-30(48)3)60-52-50(42)51(36-13-17-57-43-12-6-32(56)23-41(36)43)61-53(62-52)55(69)59-33-14-19-64(20-15-33)18-4-16-58-54(68)31-5-9-37(45(22-31)70-27-65)49-38-10-7-34(66)24-46(38)71-47-25-35(67)8-11-39(47)49/h5-13,17,21-27,33,66H,4,14-16,18-20H2,1-3H3,(H,58,68)(H,59,69)(H,60,61,62)
• InChIKey: CHLRSQOKNLGTQK-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 218.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.01
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The IUPAC name of [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (CID 129212398) is [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate.

What is the SMILES notation for [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The canonical SMILES for [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(OC=O)c4)CC3)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The InChIKey is CHLRSQOKNLGTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45FN8O8/c1-28-21-42-44(26-40(28)48-29(2)63-72-30(48)3)60-52-50(42)51(36-13-17-57-43-12-6-32(56)23-41(36)43)61-53(62-52)55(69)59-33-14-19-64(20-15-33)18-4-16-58-54(68)31-5-9-37(45(22-31)70-27-65)49-38-10-7-34(66)24-46(38)71-47-25-35(67)8-11-39(47)49/h5-13,17,21-27,33,66H,4,14-16,18-20H2,1-3H3,(H,58,68)(H,59,69)(H,60,61,62).

What are the key properties of [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

[5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate has a molecular weight of 965.01 g/mol, XLogP of 9.18, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is sourced from PubChem (CID 129212398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).