2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C44H53N5O7 — CID 166630888

IUPAC2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCc1cn(CCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)nn1
InChIInChI=1S/C44H53N5O7/c1-25-30-22-32(50)36-43-16-8-15-42(2,3)33(43)23-34(44(36,37(25)51)38(30)52)56-41(43)55-21-14-26-24-48(46-45-26)19-9-20-49-39(53)28-11-7-10-27-31(47-17-5-4-6-18-47)13-12-29(35(27)28)40(49)54/h7,10-13,24,30,32-34,36,38,41,50,52H,1,4-6,8-9,14-23H2,2-3H3/t30-,32-,33+,34+,36-,38+,41+,43-,44+/m0/s1
InChIKeyUVHRPHHSEXFQOL-JRHLMRHESA-N
MW763.94 g/mol
LogP5.09
Rot. Bonds9

About 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 166630888) has the molecular formula C44H53N5O7 and a molecular weight of 763.94 g/mol. Its IUPAC name is 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID166630888
Molecular FormulaC44H53N5O7
Molecular Weight763.94 g/mol
Exact Mass763.39
IUPAC Name2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCc1cn(CCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)nn1
InChIInChI=1S/C44H53N5O7/c1-25-30-22-32(50)36-43-16-8-15-42(2,3)33(43)23-34(44(36,37(25)51)38(30)52)56-41(43)55-21-14-26-24-48(46-45-26)19-9-20-49-39(53)28-11-7-10-27-31(47-17-5-4-6-18-47)13-12-29(35(27)28)40(49)54/h7,10-13,24,30,32-34,36,38,41,50,52H,1,4-6,8-9,14-23H2,2-3H3/t30-,32-,33+,34+,36-,38+,41+,43-,44+/m0/s1
InChIKeyUVHRPHHSEXFQOL-JRHLMRHESA-N
XLogP5.09
TPSA147.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 166630888) is 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCc1cn(CCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)nn1.
What is the InChIKey of 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is UVHRPHHSEXFQOL-JRHLMRHESA-N. The full InChI is InChI=1S/C44H53N5O7/c1-25-30-22-32(50)36-43-16-8-15-42(2,3)33(43)23-34(44(36,37(25)51)38(30)52)56-41(43)55-21-14-26-24-48(46-45-26)19-9-20-49-39(53)28-11-7-10-27-31(47-17-5-4-6-18-47)13-12-29(35(27)28)40(49)54/h7,10-13,24,30,32-34,36,38,41,50,52H,1,4-6,8-9,14-23H2,2-3H3/t30-,32-,33+,34+,36-,38+,41+,43-,44+/m0/s1.
What are the key properties of 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 763.94 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 166630888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).