5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C41H42N8O4 — CID 136620322

IUPAC5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESC=CCN1C(=O)C(C)(OCC(O)CN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C41H42N8O4/c1-5-12-48-33-14-27-25-11-7-9-22-18-43-47-35(22)37(25)45-31(27)16-29(33)41(4,39(48)52)53-20-23(50)19-49-32-13-26-24-10-6-8-21-17-42-46-34(21)36(24)44-30(26)15-28(32)40(2,3)38(49)51/h5,13-18,23,44-45,50H,1,6-12,19-20H2,2-4H3,(H,42,46)(H,43,47)
InChIKeyYNJDLHOGIROAEL-UHFFFAOYSA-N
MW710.84 g/mol
LogP5.86
Rot. Bonds7

About 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 136620322) has the molecular formula C41H42N8O4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID136620322
Molecular FormulaC41H42N8O4
Molecular Weight710.84 g/mol
Exact Mass710.33
IUPAC Name5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESC=CCN1C(=O)C(C)(OCC(O)CN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C41H42N8O4/c1-5-12-48-33-14-27-25-11-7-9-22-18-43-47-35(22)37(25)45-31(27)16-29(33)41(4,39(48)52)53-20-23(50)19-49-32-13-26-24-10-6-8-21-17-42-46-34(21)36(24)44-30(26)15-28(32)40(2,3)38(49)51/h5,13-18,23,44-45,50H,1,6-12,19-20H2,2-4H3,(H,42,46)(H,43,47)
InChIKeyYNJDLHOGIROAEL-UHFFFAOYSA-N
XLogP5.86
TPSA159.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 136620322) is 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is C=CCN1C(=O)C(C)(OCC(O)CN2C(=O)C(C)(C)c3cc4[nH]c5c(c4cc32)CCCc2cn[nH]c2-5)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is YNJDLHOGIROAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O4/c1-5-12-48-33-14-27-25-11-7-9-22-18-43-47-35(22)37(25)45-31(27)16-29(33)41(4,39(48)52)53-20-23(50)19-49-32-13-26-24-10-6-8-21-17-42-46-34(21)36(24)44-30(26)15-28(32)40(2,3)38(49)51/h5,13-18,23,44-45,50H,1,6-12,19-20H2,2-4H3,(H,42,46)(H,43,47).
What are the key properties of 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 710.84 g/mol, XLogP of 5.86, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[(7-methyl-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl)oxy]propyl]-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 136620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).