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

C55H45FN8O9 — CID 129214073

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

5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 129214073) has the molecular formula C55H45FN8O9 and a molecular weight of 981.01 g/mol. Its IUPAC name is 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 129214073
• Molecular Formula: C55H45FN8O9
• Molecular Weight: 981.01 g/mol
• Exact Mass: 980.33
• IUPAC Name: 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C55H45FN8O9/c1-27-47(28(2)73-63-27)41-25-43-40(26-44(41)71-3)49-50(35-13-17-57-42-12-6-30(56)22-38(35)42)61-52(62-51(49)60-43)54(68)59-31-14-19-64(20-15-31)18-4-16-58-53(67)29-5-9-34(39(21-29)55(69)70)48-36-10-7-32(65)23-45(36)72-46-24-33(66)8-11-37(46)48/h5-13,17,21-26,31,65H,4,14-16,18-20H2,1-3H3,(H,58,67)(H,59,68)(H,69,70)(H,60,61,62)
• InChIKey: NWXDQQODBUFOLR-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 238.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.01
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 129214073) is 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

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

The canonical SMILES for 5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)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-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NWXDQQODBUFOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45FN8O9/c1-27-47(28(2)73-63-27)41-25-43-40(26-44(41)71-3)49-50(35-13-17-57-42-12-6-30(56)22-38(35)42)61-52(62-51(49)60-43)54(68)59-31-14-19-64(20-15-31)18-4-16-58-53(67)29-5-9-34(39(21-29)55(69)70)48-36-10-7-32(65)23-45(36)72-46-24-33(66)8-11-37(46)48/h5-13,17,21-26,31,65H,4,14-16,18-20H2,1-3H3,(H,58,67)(H,59,68)(H,69,70)(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-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[3-[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 981.01 g/mol, XLogP of 9.04, 12 rotatable bonds, 5 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-methoxy-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 129214073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).