3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one

C32H31N5O — CID 10553487

IUPAC3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIInChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3
InChIKeyRRRMTTFOHGYQIH-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.76
Rot. Bonds5

About 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one

3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one (PubChem CID 10553487) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
PubChem CID10553487
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIInChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3
InChIKeyRRRMTTFOHGYQIH-UHFFFAOYSA-N
XLogP5.76
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?
The IUPAC name of 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one (CID 10553487) is 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?
The canonical SMILES for 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one is CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12.
What is the InChIKey of 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?
The InChIKey is RRRMTTFOHGYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3.
What are the key properties of 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?
3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one has a molecular weight of 501.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 10553487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).