N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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

C61H79N7O9 — CID 178104474

About N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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 178104474) has the molecular formula C61H79N7O9 and a molecular weight of 1054.34 g/mol. Its IUPAC name is N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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: 178104474
• Molecular Formula: C61H79N7O9
• Molecular Weight: 1054.34 g/mol
• Exact Mass: 1053.59
• IUPAC Name: N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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(OCC3CCCCN3C)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccccc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H79N7O9/c1-10-67-52-22-21-41-31-47(52)49(55(67)48-32-45(34-62-53(48)38(4)74-9)76-35-43-19-14-15-24-65(43)7)33-61(5,6)36-77-60(73)50-20-16-25-68(64-50)58(71)51(29-39-27-42(41)30-44(69)28-39)63-57(70)54(37(2)3)66(8)59(72)56-46(23-26-75-56)40-17-12-11-13-18-40/h11-13,17-18,21-22,27-28,30-32,34,37-38,43,46,50-51,54,56,64,69H,10,14-16,19-20,23-26,29,33,35-36H2,1-9H3,(H,63,70)
• InChIKey: MEBVHLSFXYSALQ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 177.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.34
LogP ≤ 5	8.37
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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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 178104474) is N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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(OCC3CCCCN3C)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccccc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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 MEBVHLSFXYSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H79N7O9/c1-10-67-52-22-21-41-31-47(52)49(55(67)48-32-45(34-62-53(48)38(4)74-9)76-35-43-19-14-15-24-65(43)7)33-61(5,6)36-77-60(73)50-20-16-25-68(64-50)58(71)51(29-39-27-42(41)30-44(69)28-39)63-57(70)54(37(2)3)66(8)59(72)56-46(23-26-75-56)40-17-12-11-13-18-40/h11-13,17-18,21-22,27-28,30-32,34,37-38,43,46,50-51,54,56,64,69H,10,14-16,19-20,23-26,29,33,35-36H2,1-9H3,(H,63,70).

What are the key properties of N-[1-[[22-ethyl-4-hydroxy-21-[2-(1-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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 1054.34 g/mol, XLogP of 8.37, 13 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-[(1-methylpiperidin-2-yl)methoxy]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]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 178104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).