2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

C18H26N6O2 — CID 70718694

IUPAC2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(c3ncnc4nc[nH]c34)C2)CCC1=O
InChIInChI=1S/C18H26N6O2/c1-26-9-3-8-23-10-18(6-4-14(23)25)5-2-7-24(11-18)17-15-16(20-12-19-15)21-13-22-17/h12-13H,2-11H2,1H3,(H,19,20,21,22)
InChIKeyBXNYTVYSKXUDOS-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.60
Rot. Bonds5

About 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70718694) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70718694
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(c3ncnc4nc[nH]c34)C2)CCC1=O
InChIInChI=1S/C18H26N6O2/c1-26-9-3-8-23-10-18(6-4-14(23)25)5-2-7-24(11-18)17-15-16(20-12-19-15)21-13-22-17/h12-13H,2-11H2,1H3,(H,19,20,21,22)
InChIKeyBXNYTVYSKXUDOS-UHFFFAOYSA-N
XLogP1.60
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70718694) is 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCCN(c3ncnc4nc[nH]c34)C2)CCC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is BXNYTVYSKXUDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-26-9-3-8-23-10-18(6-4-14(23)25)5-2-7-24(11-18)17-15-16(20-12-19-15)21-13-22-17/h12-13H,2-11H2,1H3,(H,19,20,21,22).
What are the key properties of 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 358.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).