N-[1-[[25-cyano-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-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

C60H75N9O8 — CID 178104222

About N-[1-[[25-cyano-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-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-[[25-cyano-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-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 178104222) has the molecular formula C60H75N9O8 and a molecular weight of 1050.31 g/mol. Its IUPAC name is N-[1-[[25-cyano-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-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-[[25-cyano-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-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: 178104222
• Molecular Formula: C60H75N9O8
• Molecular Weight: 1050.31 g/mol
• Exact Mass: 1049.57
• IUPAC Name: N-[1-[[25-cyano-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-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(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(c(C#N)cc31)-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/C60H75N9O8/c1-10-68-51-29-41(33-61)45-31-46(51)48(54(68)47-30-42(34-62-52(47)37(4)75-9)67-22-20-65(7)21-23-67)32-60(5,6)35-77-59(74)49-17-14-19-69(64-49)57(72)50(27-38-25-40(45)28-43(70)26-38)63-56(71)53(36(2)3)66(8)58(73)55-44(18-24-76-55)39-15-12-11-13-16-39/h11-13,15-16,25-26,28-31,34,36-37,44,49-50,53,55,64,70H,10,14,17-24,27,32,35H2,1-9H3,(H,63,71)
• InChIKey: FMJJJZXJQOUMPP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 194.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.31
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[1-[[25-cyano-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-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-[[25-cyano-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-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 178104222) is N-[1-[[25-cyano-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-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-[[25-cyano-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-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-[[25-cyano-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-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(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(c(C#N)cc31)-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-[[25-cyano-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-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 FMJJJZXJQOUMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75N9O8/c1-10-68-51-29-41(33-61)45-31-46(51)48(54(68)47-30-42(34-62-52(47)37(4)75-9)67-22-20-65(7)21-23-67)32-60(5,6)35-77-59(74)49-17-14-19-69(64-49)57(72)50(27-38-25-40(45)28-43(70)26-38)63-56(71)53(36(2)3)66(8)58(73)55-44(18-24-76-55)39-15-12-11-13-16-39/h11-13,15-16,25-26,28-31,34,36-37,44,49-50,53,55,64,70H,10,14,17-24,27,32,35H2,1-9H3,(H,63,71).

What are the key properties of N-[1-[[25-cyano-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-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-[[25-cyano-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-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 1050.31 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[25-cyano-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-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 178104222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).