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

C24H24ClN5O3 — CID 10195399

IUPAC(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C24H24ClN5O3/c1-3-28-22(32)20-21(30-14-17(26-23(28)30)11-15-7-5-4-6-8-15)27-24(33-2)29(20)13-16-9-10-19(31)18(25)12-16/h4-10,12,17,31H,3,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUTMKXMAVCNRTBJ-QGZVFWFLSA-N
MW465.94 g/mol
LogP3.56
Rot. Bonds6

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

(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 10195399) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-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-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID10195399
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C24H24ClN5O3/c1-3-28-22(32)20-21(30-14-17(26-23(28)30)11-15-7-5-4-6-8-15)27-24(33-2)29(20)13-16-9-10-19(31)18(25)12-16/h4-10,12,17,31H,3,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUTMKXMAVCNRTBJ-QGZVFWFLSA-N
XLogP3.56
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.56
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-methoxy-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-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 10195399) is (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-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-methoxy-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-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2c(nc(OC)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-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is UTMKXMAVCNRTBJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-3-28-22(32)20-21(30-14-17(26-23(28)30)11-15-7-5-4-6-8-15)27-24(33-2)29(20)13-16-9-10-19(31)18(25)12-16/h4-10,12,17,31H,3,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-7-benzyl-3-[(3-chloro-4-hydroxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 465.94 g/mol, XLogP of 3.56, 6 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-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 10195399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).