2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one

C26H34N4O2 — CID 151897870

IUPAC2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one
SMILESCN1CC(C)(C)CNc2ccc(OCCCNCCn3ccc4ccccc4c3=O)cc21
InChIInChI=1S/C26H34N4O2/c1-26(2)18-28-23-10-9-21(17-24(23)29(3)19-26)32-16-6-12-27-13-15-30-14-11-20-7-4-5-8-22(20)25(30)31/h4-5,7-11,14,17,27-28H,6,12-13,15-16,18-19H2,1-3H3
InChIKeySSDCNZXZAJGVFC-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one

2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one (PubChem CID 151897870) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one
PubChem CID151897870
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one
SMILESCN1CC(C)(C)CNc2ccc(OCCCNCCn3ccc4ccccc4c3=O)cc21
InChIInChI=1S/C26H34N4O2/c1-26(2)18-28-23-10-9-21(17-24(23)29(3)19-26)32-16-6-12-27-13-15-30-14-11-20-7-4-5-8-22(20)25(30)31/h4-5,7-11,14,17,27-28H,6,12-13,15-16,18-19H2,1-3H3
InChIKeySSDCNZXZAJGVFC-UHFFFAOYSA-N
XLogP3.95
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one (CID 151897870) is 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one is CN1CC(C)(C)CNc2ccc(OCCCNCCn3ccc4ccccc4c3=O)cc21.
What is the InChIKey of 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one?
The InChIKey is SSDCNZXZAJGVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-26(2)18-28-23-10-9-21(17-24(23)29(3)19-26)32-16-6-12-27-13-15-30-14-11-20-7-4-5-8-22(20)25(30)31/h4-5,7-11,14,17,27-28H,6,12-13,15-16,18-19H2,1-3H3.
What are the key properties of 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one?
2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one has a molecular weight of 434.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(3,3,5-trimethyl-2,4-dihydro-1H-1,5-benzodiazepin-7-yl)oxy]propylamino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 151897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).