N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide

C59H74N8O8 — CID 176804417

About N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide

N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide (PubChem CID 176804417) has the molecular formula C59H74N8O8 and a molecular weight of 1023.29 g/mol. Its IUPAC name is N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide
• PubChem CID: 176804417
• Molecular Formula: C59H74N8O8
• Molecular Weight: 1023.29 g/mol
• Exact Mass: 1022.56
• IUPAC Name: N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccccc1)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC21
• InChI: InChI=1S/C59H74N8O8/c1-10-66-48-17-16-38-28-43(48)46(53(66)45-29-40(32-60-50(45)35(4)73-9)65-21-19-63(7)20-22-65)31-59(5,6)33-75-58(72)51-44-30-49(44)67(62-51)56(70)47(26-36-24-39(38)27-41(68)25-36)61-55(69)52(34(2)3)64(8)57(71)54-42(18-23-74-54)37-14-12-11-13-15-37/h11-17,24-25,27-29,32,34-35,42,44,47,49,51-52,54,62,68H,10,18-23,26,30-31,33H2,1-9H3,(H,61,69)
• InChIKey: UONTVYWDSRIXMT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 171.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.29
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide?

The IUPAC name of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide (CID 176804417) is N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide.

What is the SMILES notation for N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide?

The canonical SMILES for N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccccc1)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC21.

What is the InChIKey of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide?

The InChIKey is UONTVYWDSRIXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74N8O8/c1-10-66-48-17-16-38-28-43(48)46(53(66)45-29-40(32-60-50(45)35(4)73-9)65-21-19-63(7)20-22-65)31-59(5,6)33-75-58(72)51-44-30-49(44)67(62-51)56(70)47(26-36-24-39(38)27-41(68)25-36)61-55(69)52(34(2)3)64(8)57(71)54-42(18-23-74-54)37-14-12-11-13-15-37/h11-17,24-25,27-29,32,34-35,42,44,47,49,51-52,54,62,68H,10,18-23,26,30-31,33H2,1-9H3,(H,61,69).

What are the key properties of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide?

N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide has a molecular weight of 1023.29 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazahexacyclo[18.5.2.12,6.110,14.011,13.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-phenyloxolane-2-carboxamide is sourced from PubChem (CID 176804417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).