18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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

C87H101N27O6 — CID 160524908

About 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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

18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 160524908) has the molecular formula C87H101N27O6 and a molecular weight of 1620.95 g/mol. Its IUPAC name is 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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: 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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: 160524908
• Molecular Formula: C87H101N27O6
• Molecular Weight: 1620.95 g/mol
• Exact Mass: 1619.84
• IUPAC Name: 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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: CCN(CC)C1CN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1
• InChI: InChI=1S/C30H35N9O2.C30H37N9O2.C27H29N9O2/c1-3-37(4-2)25-18-38(19-25)28(41)20-10-7-11-22(15-20)34-30-36-29-33-24-13-8-12-23(16-24)32-26(40)14-6-5-9-21-17-31-39(30)27(21)35-29;1-4-38(5-2)17-16-37(3)28(41)21-11-8-12-23(18-21)34-30-36-29-33-25-14-9-13-24(19-25)32-26(40)15-7-6-10-22-20-31-39(30)27(22)35-29;37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h7-8,10-13,15-17,25H,3-6,9,14,18-19H2,1-2H3,(H,32,40)(H2,33,34,35,36);8-9,11-14,18-20H,4-7,10,15-17H2,1-3H3,(H,32,40)(H2,33,34,35,36);3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34)
• InChIKey: QUTLMHRZRDIZEM-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 368.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1620.95
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 160524908) is 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 CCN(CC)C1CN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1.

What is the InChIKey of 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 QUTLMHRZRDIZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2.C30H37N9O2.C27H29N9O2/c1-3-37(4-2)25-18-38(19-25)28(41)20-10-7-11-22(15-20)34-30-36-29-33-24-13-8-12-23(16-24)32-26(40)14-6-5-9-21-17-31-39(30)27(21)35-29;1-4-38(5-2)17-16-37(3)28(41)21-11-8-12-23(18-21)34-30-36-29-33-25-14-9-13-24(19-25)32-26(40)15-7-6-10-22-20-31-39(30)27(22)35-29;37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h7-8,10-13,15-17,25H,3-6,9,14,18-19H2,1-2H3,(H,32,40)(H2,33,34,35,36);8-9,11-14,18-20H,4-7,10,15-17H2,1-3H3,(H,32,40)(H2,33,34,35,36);3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34).

What are the key properties of 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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?

18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 1620.95 g/mol, XLogP of 12.45, 17 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-[3-(diethylamino)azetidine-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;N-[2-(diethylamino)ethyl]-N-methyl-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-(piperazine-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 160524908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).