[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate

C34H33NO10 — CID 85202353

IUPAC[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2c3cc(OC(C)=O)c(OC(C)=O)cc3CC3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN23)cc1
InChIInChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3
InChIKeyGFABDGCNJRHKIB-UHFFFAOYSA-N
MW615.64 g/mol
LogP4.75
Rot. Bonds7

About [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate

[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate (PubChem CID 85202353) has the molecular formula C34H33NO10 and a molecular weight of 615.64 g/mol. Its IUPAC name is [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate
PubChem CID85202353
Molecular FormulaC34H33NO10
Molecular Weight615.64 g/mol
Exact Mass615.21
IUPAC Name[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2c3cc(OC(C)=O)c(OC(C)=O)cc3CC3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN23)cc1
InChIInChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3
InChIKeyGFABDGCNJRHKIB-UHFFFAOYSA-N
XLogP4.75
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate (CID 85202353) is [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2c3cc(OC(C)=O)c(OC(C)=O)cc3CC3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN23)cc1.
What is the InChIKey of [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate?
The InChIKey is GFABDGCNJRHKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3.
What are the key properties of [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate?
[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate has a molecular weight of 615.64 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate is sourced from PubChem (CID 85202353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).