N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C114H95F2N17O19 — CID 157246894

About N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 157246894) has the molecular formula C114H95F2N17O19 and a molecular weight of 2045.11 g/mol. Its IUPAC name is N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 157246894
• Molecular Formula: C114H95F2N17O19
• Molecular Weight: 2045.11 g/mol
• Exact Mass: 2043.70
• IUPAC Name: N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCN)CC3)nc(-c3ccnc4ccc(F)cc34)c12.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.O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C55H45FN8O8.C34H35FN8O2.C25H15NO9/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;1-18-15-26-28(17-24(18)29-19(2)42-45-20(29)3)39-32-30(26)31(23-7-11-37-27-6-5-21(35)16-25(23)27)40-33(41-32)34(44)38-22-8-13-43(14-9-22)12-4-10-36;27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h5-13,17,21-27,33,66H,4,14-16,18-20H2,1-3H3,(H,58,68)(H,59,69)(H,60,61,62);5-7,11,15-17,22H,4,8-10,12-14,36H2,1-3H3,(H,38,44)(H,39,40,41);1-6,9-11,27H,7-8H2,(H,31,32)
• InChIKey: AVWQBCGYRMVDCW-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 508.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.11
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 157246894) is N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(CCCN)CC3)nc(-c3ccnc4ccc(F)cc34)c12.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.O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is AVWQBCGYRMVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45FN8O8.C34H35FN8O2.C25H15NO9/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;1-18-15-26-28(17-24(18)29-19(2)42-45-20(29)3)39-32-30(26)31(23-7-11-37-27-6-5-21(35)16-25(23)27)40-33(41-32)34(44)38-22-8-13-43(14-9-22)12-4-10-36;27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h5-13,17,21-27,33,66H,4,14-16,18-20H2,1-3H3,(H,58,68)(H,59,69)(H,60,61,62);5-7,11,15-17,22H,4,8-10,12-14,36H2,1-3H3,(H,38,44)(H,39,40,41);1-6,9-11,27H,7-8H2,(H,31,32).

What are the key properties of N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 2045.11 g/mol, XLogP of 17.96, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide;[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-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 157246894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).