N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C45H59N9O5S — CID 176804377

About N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176804377) has the molecular formula C45H59N9O5S and a molecular weight of 838.09 g/mol. Its IUPAC name is N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176804377
• Molecular Formula: C45H59N9O5S
• Molecular Weight: 838.09 g/mol
• Exact Mass: 837.44
• IUPAC Name: N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)nnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C45H59N9O5S/c1-9-53-35-11-10-27-18-30(35)32(41(53)31-19-36(48-49-39(31)26(4)58-8)52-14-12-51(7)13-15-52)21-45(5,6)23-59-44(57)40-28-16-29(17-28)54(50-40)43(56)33(20-37-46-34(27)22-60-37)47-42(55)38-24(2)25(38)3/h10-11,18-19,22,24-26,28-29,33,38,40,50H,9,12-17,20-21,23H2,1-8H3,(H,47,55)
• InChIKey: KKLFIEZARVQBRY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 176804377) is N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)nnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is KKLFIEZARVQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N9O5S/c1-9-53-35-11-10-27-18-30(35)32(41(53)31-19-36(48-49-39(31)26(4)58-8)52-14-12-51(7)13-15-52)21-45(5,6)23-59-44(57)40-28-16-29(17-28)54(50-40)43(56)33(20-37-46-34(27)22-60-37)47-42(55)38-24(2)25(38)3/h10-11,18-19,22,24-26,28-29,33,38,40,50H,9,12-17,20-21,23H2,1-8H3,(H,47,55).

What are the key properties of N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 838.09 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[21-ethyl-20-[3-(1-methoxyethyl)-6-(4-methylpiperazin-1-yl)pyridazin-4-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).