5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one

C81H85N23O7 — CID 163518624

About 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one

5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one (PubChem CID 163518624) has the molecular formula C81H85N23O7 and a molecular weight of 1492.72 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one.

Molecular Properties

• Compound Name: 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one
• PubChem CID: 163518624
• Molecular Formula: C81H85N23O7
• Molecular Weight: 1492.72 g/mol
• Exact Mass: 1491.70
• IUPAC Name: 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)cc2)CC1.CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC=CC5)ccc2C1(C)C.CN1Cc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC=CC5)cc2C1
• InChI: InChI=1S/C29H31N9O3.C27H29N7O2.C25H25N7O2/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40;1-27(2)21-12-11-19(15-18(21)17-32(27)3)29-26-28-16-20-24(31-26)34-22-9-8-10-23(30-22)36-14-7-5-4-6-13-33(34)25(20)35;1-30-15-17-9-10-19(13-18(17)16-30)27-25-26-14-20-23(29-25)32-21-7-6-8-22(28-21)34-12-5-3-2-4-11-31(32)24(20)33/h3,5-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33);4,6,8-12,15-16H,5,7,13-14,17H2,1-3H3,(H,28,29,31);2,4,6-10,13-14H,3,5,11-12,15-16H2,1H3,(H,26,27,29)
• InChIKey: DIWWRBXWNQXOQI-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 293.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.72
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The IUPAC name of 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one (CID 163518624) is 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one.

What is the SMILES notation for 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The canonical SMILES for 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)cc2)CC1.CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC=CC5)ccc2C1(C)C.CN1Cc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC=CC5)cc2C1.

What is the InChIKey of 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The InChIKey is DIWWRBXWNQXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3.C27H29N7O2.C25H25N7O2/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40;1-27(2)21-12-11-19(15-18(21)17-32(27)3)29-26-28-16-20-24(31-26)34-22-9-8-10-23(30-22)36-14-7-5-4-6-13-33(34)25(20)35;1-30-15-17-9-10-19(13-18(17)16-30)27-25-26-14-20-23(29-25)32-21-7-6-8-22(28-21)34-12-5-3-2-4-11-31(32)24(20)33/h3,5-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33);4,6,8-12,15-16H,5,7,13-14,17H2,1-3H3,(H,28,29,31);2,4,6-10,13-14H,3,5,11-12,15-16H2,1H3,(H,26,27,29).

What are the key properties of 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one has a molecular weight of 1492.72 g/mol, XLogP of 10.07, 7 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one is sourced from PubChem (CID 163518624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).