(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one

C30H28ClN5O3 — CID 10187239

IUPAC(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OCc3ccccc3)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C30H28ClN5O3/c1-2-34-28(38)26-27(36-18-23(32-29(34)36)15-20-9-5-3-6-10-20)33-30(39-19-21-11-7-4-8-12-21)35(26)17-22-13-14-25(37)24(31)16-22/h3-14,16,23,37H,2,15,17-19H2,1H3/t23-/m1/s1
InChIKeyIZTKZRLNXUQDOD-HSZRJFAPSA-N
MW542.04 g/mol
LogP5.13
Rot. Bonds8

About (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 10187239) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID10187239
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Name(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OCc3ccccc3)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C30H28ClN5O3/c1-2-34-28(38)26-27(36-18-23(32-29(34)36)15-20-9-5-3-6-10-20)33-30(39-19-21-11-7-4-8-12-21)35(26)17-22-13-14-25(37)24(31)16-22/h3-14,16,23,37H,2,15,17-19H2,1H3/t23-/m1/s1
InChIKeyIZTKZRLNXUQDOD-HSZRJFAPSA-N
XLogP5.13
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 10187239) is (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2c(nc(OCc3ccccc3)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12.
What is the InChIKey of (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is IZTKZRLNXUQDOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-2-34-28(38)26-27(36-18-23(32-29(34)36)15-20-9-5-3-6-10-20)33-30(39-19-21-11-7-4-8-12-21)35(26)17-22-13-14-25(37)24(31)16-22/h3-14,16,23,37H,2,15,17-19H2,1H3/t23-/m1/s1.
What are the key properties of (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 542.04 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-phenylmethoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 10187239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).