8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one

C27H27ClN6O2 — CID 163791401

IUPAC8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C27H27ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,20,22-23H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,20?,22?,23?/m0/s1
InChIKeyMXCGCTIVLBRWDJ-MUJCKVTBSA-N
MW503.01 g/mol
LogP4.98
Rot. Bonds5

About 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one

8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one (PubChem CID 163791401) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one
PubChem CID163791401
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C27H27ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,20,22-23H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,20?,22?,23?/m0/s1
InChIKeyMXCGCTIVLBRWDJ-MUJCKVTBSA-N
XLogP4.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-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 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one (CID 163791401) is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one is C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)C1=CC2=CC=CC(Cl)C2C(=O)N1c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The InChIKey is MXCGCTIVLBRWDJ-MUJCKVTBSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,20,22-23H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,20?,22?,23?/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one?
8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one has a molecular weight of 503.01 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one is sourced from PubChem (CID 163791401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).