7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C32H27ClN4O3 — CID 171902782

IUPAC7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NCCc2c1cccc2-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C32H27ClN4O3/c33-26-10-4-8-23(21-7-3-9-24-22(21)13-14-35-30(24)38)29(26)18-11-12-25-27(15-18)36-32(40)37(31(25)39)28-17-34-16-19-5-1-2-6-20(19)28/h1-10,16-18,25,27H,11-15H2,(H,35,38)(H,36,40)
InChIKeyBHXVTXGIJLOADB-UHFFFAOYSA-N
MW551.05 g/mol
LogP5.85
Rot. Bonds3

About 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902782) has the molecular formula C32H27ClN4O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902782
Molecular FormulaC32H27ClN4O3
Molecular Weight551.05 g/mol
Exact Mass550.18
IUPAC Name7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NCCc2c1cccc2-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C32H27ClN4O3/c33-26-10-4-8-23(21-7-3-9-24-22(21)13-14-35-30(24)38)29(26)18-11-12-25-27(15-18)36-32(40)37(31(25)39)28-17-34-16-19-5-1-2-6-20(19)28/h1-10,16-18,25,27H,11-15H2,(H,35,38)(H,36,40)
InChIKeyBHXVTXGIJLOADB-UHFFFAOYSA-N
XLogP5.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione 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 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902782) is 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NCCc2c1cccc2-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1.
What is the InChIKey of 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is BHXVTXGIJLOADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O3/c33-26-10-4-8-23(21-7-3-9-24-22(21)13-14-35-30(24)38)29(26)18-11-12-25-27(15-18)36-32(40)37(31(25)39)28-17-34-16-19-5-1-2-6-20(19)28/h1-10,16-18,25,27H,11-15H2,(H,35,38)(H,36,40).
What are the key properties of 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 551.05 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).