4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C125H134Cl4N20O23S2 — CID 160845536

About 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 160845536) has the molecular formula C125H134Cl4N20O23S2 and a molecular weight of 2490.51 g/mol. Its IUPAC name is 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 160845536
• Molecular Formula: C125H134Cl4N20O23S2
• Molecular Weight: 2490.51 g/mol
• Exact Mass: 2486.81
• IUPAC Name: 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(CCCCC1SCC2NC(=O)NC21)NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOOCCOOCCOOCCOOCCOOCCOCCC(=O)NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
• InChI: InChI=1S/C49H66ClN7O16S.C32H33ClN6O3S.C22H19ClN4O.C22H16ClN3O3/c50-36-5-3-6-37(32-36)54-48-39-12-15-51-33-40(39)38-11-10-35(31-41(38)55-48)43(58)7-4-14-52-46(60)13-17-62-19-21-64-66-23-25-68-70-27-29-72-73-30-28-71-69-26-24-67-65-22-20-63-18-16-53-45(59)9-2-1-8-44-47-42(34-74-44)56-49(61)57-47;33-20-5-3-6-21(16-20)36-31-23-12-14-34-17-24(23)22-11-10-19(15-25(22)37-31)27(40)7-4-13-35-29(41)9-2-1-8-28-30-26(18-43-28)38-32(42)39-30;23-15-3-1-4-16(12-15)26-22-18-8-10-25-13-19(18)17-7-6-14(11-20(17)27-22)21(28)5-2-9-24;23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h3,5-6,10-12,15,31-33,42,44,47H,1-2,4,7-9,13-14,16-30,34H2,(H,52,60)(H,53,59)(H,54,55)(H2,56,57,61);3,5-6,10-12,14-17,26,28,30H,1-2,4,7-9,13,18H2,(H,35,41)(H,36,37)(H2,38,39,42);1,3-4,6-8,10-13H,2,5,9,24H2,(H,26,27);1-5,8-12H,6-7H2,(H,25,26)(H,28,29)
• InChIKey: SIPBKYNTXZYEJC-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 563.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 65
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.51
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 160845536) is 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(CCCCC1SCC2NC(=O)NC21)NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOOCCOOCCOOCCOOCCOOCCOCCC(=O)NCCCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.

What is the InChIKey of 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is SIPBKYNTXZYEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66ClN7O16S.C32H33ClN6O3S.C22H19ClN4O.C22H16ClN3O3/c50-36-5-3-6-37(32-36)54-48-39-12-15-51-33-40(39)38-11-10-35(31-41(38)55-48)43(58)7-4-14-52-46(60)13-17-62-19-21-64-66-23-25-68-70-27-29-72-73-30-28-71-69-26-24-67-65-22-20-63-18-16-53-45(59)9-2-1-8-44-47-42(34-74-44)56-49(61)57-47;33-20-5-3-6-21(16-20)36-31-23-12-14-34-17-24(23)22-11-10-19(15-25(22)37-31)27(40)7-4-13-35-29(41)9-2-1-8-28-30-26(18-43-28)38-32(42)39-30;23-15-3-1-4-16(12-15)26-22-18-8-10-25-13-19(18)17-7-6-14(11-20(17)27-22)21(28)5-2-9-24;23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h3,5-6,10-12,15,31-33,42,44,47H,1-2,4,7-9,13-14,16-30,34H2,(H,52,60)(H,53,59)(H,54,55)(H2,56,57,61);3,5-6,10-12,14-17,26,28,30H,1-2,4,7-9,13,18H2,(H,35,41)(H,36,37)(H2,38,39,42);1,3-4,6-8,10-13H,2,5,9,24H2,(H,26,27);1-5,8-12H,6-7H2,(H,25,26)(H,28,29).

What are the key properties of 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 2490.51 g/mol, XLogP of 21.58, 65 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]butan-1-one;4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]amino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 160845536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).