1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone

C31H33N3O2 — CID 110069753

IUPAC1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCCCCCNCc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C31H33N3O2/c35-31(23-36-27-12-5-4-6-13-27)34-18-10-3-1-2-9-17-32-21-26-19-24(15-16-30(26)34)29-22-33-20-25-11-7-8-14-28(25)29/h4-8,11-16,19-20,22,32H,1-3,9-10,17-18,21,23H2
InChIKeyUPJJCJQSSTWAOO-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.37
Rot. Bonds4

About 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone

1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone (PubChem CID 110069753) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
PubChem CID110069753
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCCCCCNCc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C31H33N3O2/c35-31(23-36-27-12-5-4-6-13-27)34-18-10-3-1-2-9-17-32-21-26-19-24(15-16-30(26)34)29-22-33-20-25-11-7-8-14-28(25)29/h4-8,11-16,19-20,22,32H,1-3,9-10,17-18,21,23H2
InChIKeyUPJJCJQSSTWAOO-UHFFFAOYSA-N
XLogP6.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 155992288
N-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995387
1-[14-isoquinolin-4-yl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133074090
2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995270
pyridin-3-yl-(14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)methanone
CID 155992225
2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995217
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
CID 155992329
N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995254
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995216
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 155994018
2-methoxy-1-[14-(4-methyl-1,4-diazepan-1-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070298

Frequently Asked Questions

What is the IUPAC name of 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone?
The IUPAC name of 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone (CID 110069753) is 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCCCCCNCc2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone?
The InChIKey is UPJJCJQSSTWAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c35-31(23-36-27-12-5-4-6-13-27)34-18-10-3-1-2-9-17-32-21-26-19-24(15-16-30(26)34)29-22-33-20-25-11-7-8-14-28(25)29/h4-8,11-16,19-20,22,32H,1-3,9-10,17-18,21,23H2.
What are the key properties of 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone?
1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone has a molecular weight of 479.62 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone is sourced from PubChem (CID 110069753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).