5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C41H41N7O5 — CID 142047172

IUPAC5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NC(Cc2ccc3c4c2nc(-c2ccc(OCCN5CCCC5)cc2)n4CCNC3=O)Cn2c(-c3ccc(OCCO)cc3)nc3cccc1c32
InChIInChI=1S/C41H41N7O5/c49-21-23-53-31-13-6-26(7-14-31)38-44-34-5-3-4-32-36(34)48(38)25-29(43-41(32)51)24-28-10-15-33-37-35(28)45-39(47(37)19-16-42-40(33)50)27-8-11-30(12-9-27)52-22-20-46-17-1-2-18-46/h3-15,29,49H,1-2,16-25H2,(H,42,50)(H,43,51)
InChIKeyXQTNERIKABIHJI-UHFFFAOYSA-N
MW711.82 g/mol
LogP4.66
Rot. Bonds11

About 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 142047172) has the molecular formula C41H41N7O5 and a molecular weight of 711.82 g/mol. Its IUPAC name is 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID142047172
Molecular FormulaC41H41N7O5
Molecular Weight711.82 g/mol
Exact Mass711.32
IUPAC Name5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NC(Cc2ccc3c4c2nc(-c2ccc(OCCN5CCCC5)cc2)n4CCNC3=O)Cn2c(-c3ccc(OCCO)cc3)nc3cccc1c32
InChIInChI=1S/C41H41N7O5/c49-21-23-53-31-13-6-26(7-14-31)38-44-34-5-3-4-32-36(34)48(38)25-29(43-41(32)51)24-28-10-15-33-37-35(28)45-39(47(37)19-16-42-40(33)50)27-8-11-30(12-9-27)52-22-20-46-17-1-2-18-46/h3-15,29,49H,1-2,16-25H2,(H,42,50)(H,43,51)
InChIKeyXQTNERIKABIHJI-UHFFFAOYSA-N
XLogP4.66
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.82
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 142047172) is 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NC(Cc2ccc3c4c2nc(-c2ccc(OCCN5CCCC5)cc2)n4CCNC3=O)Cn2c(-c3ccc(OCCO)cc3)nc3cccc1c32.
What is the InChIKey of 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is XQTNERIKABIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N7O5/c49-21-23-53-31-13-6-26(7-14-31)38-44-34-5-3-4-32-36(34)48(38)25-29(43-41(32)51)24-28-10-15-33-37-35(28)45-39(47(37)19-16-42-40(33)50)27-8-11-30(12-9-27)52-22-20-46-17-1-2-18-46/h3-15,29,49H,1-2,16-25H2,(H,42,50)(H,43,51).
What are the key properties of 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 711.82 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2-hydroxyethoxy)phenyl]-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-yl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 142047172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).