7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C30H32N6O5 — CID 98333571

IUPAC7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H32N6O5/c1-33-27-26(28(38)32-30(33)39)36(18-23(37)19-41-25-10-7-20-5-3-4-6-21(20)17-25)29(31-27)35-15-13-34(14-16-35)22-8-11-24(40-2)12-9-22/h3-12,17,23,37H,13-16,18-19H2,1-2H3,(H,32,38,39)/t23-/m1/s1
InChIKeyLYTCAESNJVSIBQ-HSZRJFAPSA-N
MW556.62 g/mol
LogP2.35
Rot. Bonds8

About 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 98333571) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID98333571
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H32N6O5/c1-33-27-26(28(38)32-30(33)39)36(18-23(37)19-41-25-10-7-20-5-3-4-6-21(20)17-25)29(31-27)35-15-13-34(14-16-35)22-8-11-24(40-2)12-9-22/h3-12,17,23,37H,13-16,18-19H2,1-2H3,(H,32,38,39)/t23-/m1/s1
InChIKeyLYTCAESNJVSIBQ-HSZRJFAPSA-N
XLogP2.35
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 986982
8-(4-benzylpiperazin-1-yl)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 41435129
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 3759439
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 98333571) is 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is LYTCAESNJVSIBQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-33-27-26(28(38)32-30(33)39)36(18-23(37)19-41-25-10-7-20-5-3-4-6-21(20)17-25)29(31-27)35-15-13-34(14-16-35)22-8-11-24(40-2)12-9-22/h3-12,17,23,37H,13-16,18-19H2,1-2H3,(H,32,38,39)/t23-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 556.62 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 98333571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).