2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

C20H22N6O — CID 70730559

IUPAC2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(c3ncnc4nc[nH]c34)CC2)CN1Cc1ccccc1
InChIInChI=1S/C20H22N6O/c27-16-10-20(12-26(16)11-15-4-2-1-3-5-15)6-8-25(9-7-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14H,6-12H2,(H,21,22,23,24)
InChIKeyBMCBCGYRRXZGSU-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.37
Rot. Bonds3

About 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 70730559) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID70730559
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(c3ncnc4nc[nH]c34)CC2)CN1Cc1ccccc1
InChIInChI=1S/C20H22N6O/c27-16-10-20(12-26(16)11-15-4-2-1-3-5-15)6-8-25(9-7-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14H,6-12H2,(H,21,22,23,24)
InChIKeyBMCBCGYRRXZGSU-UHFFFAOYSA-N
XLogP2.37
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one (CID 70730559) is 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one is O=C1CC2(CCN(c3ncnc4nc[nH]c34)CC2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is BMCBCGYRRXZGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c27-16-10-20(12-26(16)11-15-4-2-1-3-5-15)6-8-25(9-7-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14H,6-12H2,(H,21,22,23,24).
What are the key properties of 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one?
2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 362.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 70730559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).