10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

C37H35N5O6 — CID 56593461

About 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione (PubChem CID 56593461) has the molecular formula C37H35N5O6 and a molecular weight of 645.72 g/mol. Its IUPAC name is 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
• PubChem CID: 56593461
• Molecular Formula: C37H35N5O6
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.26
• IUPAC Name: 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
• SMILES: CCN1C(=O)NC(c2ccc(/N=C/c3c4c(nc5ccccc35)-c3cc5c(c(=O)n3C4)COC(=O)CC5(O)CC)cc2)C(C(C)=O)=C1C
• InChI: InChI=1S/C37H35N5O6/c1-5-37(47)16-31(44)48-19-27-28(37)15-30-34-26(18-42(30)35(27)45)25(24-9-7-8-10-29(24)39-34)17-38-23-13-11-22(12-14-23)33-32(21(4)43)20(3)41(6-2)36(46)40-33/h7-15,17,33,47H,5-6,16,18-19H2,1-4H3,(H,40,46)/b38-17+
• InChIKey: GSFDPBAACMUBPA-OAQMXIGCSA-N
• XLogP: 5.17
• TPSA: 143.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?

The IUPAC name of 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione (CID 56593461) is 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione.

What is the SMILES notation for 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?

The canonical SMILES for 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione is CCN1C(=O)NC(c2ccc(/N=C/c3c4c(nc5ccccc35)-c3cc5c(c(=O)n3C4)COC(=O)CC5(O)CC)cc2)C(C(C)=O)=C1C.

What is the InChIKey of 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?

The InChIKey is GSFDPBAACMUBPA-OAQMXIGCSA-N. The full InChI is InChI=1S/C37H35N5O6/c1-5-37(47)16-31(44)48-19-27-28(37)15-30-34-26(18-42(30)35(27)45)25(24-9-7-8-10-29(24)39-34)17-38-23-13-11-22(12-14-23)33-32(21(4)43)20(3)41(6-2)36(46)40-33/h7-15,17,33,47H,5-6,16,18-19H2,1-4H3,(H,40,46)/b38-17+.

What are the key properties of 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?

10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione has a molecular weight of 645.72 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 56593461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).