ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

C82H89N25O7 — CID 158370005

About ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (PubChem CID 158370005) has the molecular formula C82H89N25O7 and a molecular weight of 1536.78 g/mol. Its IUPAC name is ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.

Molecular Properties

• Compound Name: ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
• PubChem CID: 158370005
• Molecular Formula: C82H89N25O7
• Molecular Weight: 1536.78 g/mol
• Exact Mass: 1535.74
• IUPAC Name: ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
• SMILES: CCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1
• InChI: InChI=1S/C29H33N9O2.C28H31N9O2.C25H25N7O3/c1-36-14-13-24(18-36)37(2)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28;1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27;1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34);5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31)
• InChIKey: GUMNPBOQZMMJPJ-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 362.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.78
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The IUPAC name of ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (CID 158370005) is ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.

What is the SMILES notation for ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The canonical SMILES for ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is CCOC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1.

What is the InChIKey of ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

The InChIKey is GUMNPBOQZMMJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2.C28H31N9O2.C25H25N7O3/c1-36-14-13-24(18-36)37(2)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28;1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27;1-2-35-23(34)16-8-5-9-18(13-16)29-25-31-24-28-20-11-6-10-19(14-20)27-21(33)12-4-3-7-17-15-26-32(25)22(17)30-24/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34);5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,27,33)(H2,28,29,30,31).

What are the key properties of ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?

ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one has a molecular weight of 1536.78 g/mol, XLogP of 12.17, 11 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is sourced from PubChem (CID 158370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).