7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione

C22H22ClN5O2 — CID 78214776

IUPAC7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCc3ccccc3C1)N2Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)25-22(26)30)28(13-16-8-4-5-9-17(16)23)21(24-19)27-11-10-14-6-2-3-7-15(14)12-27/h2-9,18-19H,10-13H2,1H3,(H,25,29,30)
InChIKeyJOYGLANTNRMTNG-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.45
Rot. Bonds2

About 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78214776) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78214776
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCc3ccccc3C1)N2Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)25-22(26)30)28(13-16-8-4-5-9-17(16)23)21(24-19)27-11-10-14-6-2-3-7-15(14)12-27/h2-9,18-19H,10-13H2,1H3,(H,25,29,30)
InChIKeyJOYGLANTNRMTNG-UHFFFAOYSA-N
XLogP2.45
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227891
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303543
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78214776) is 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCc3ccccc3C1)N2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JOYGLANTNRMTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)25-22(26)30)28(13-16-8-4-5-9-17(16)23)21(24-19)27-11-10-14-6-2-3-7-15(14)12-27/h2-9,18-19H,10-13H2,1H3,(H,25,29,30).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 423.90 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78214776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).