2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 70740836

IUPAC2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(c3cc(OC)ncn3)C2)CCC1=O
InChIInChI=1S/C18H28N4O3/c1-24-10-4-9-22-13-18(7-5-17(22)23)6-3-8-21(12-18)15-11-16(25-2)20-14-19-15/h11,14H,3-10,12-13H2,1-2H3
InChIKeyDFGUIASLHCKLLE-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.73
Rot. Bonds6

About 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70740836) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70740836
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(c3cc(OC)ncn3)C2)CCC1=O
InChIInChI=1S/C18H28N4O3/c1-24-10-4-9-22-13-18(7-5-17(22)23)6-3-8-21(12-18)15-11-16(25-2)20-14-19-15/h11,14H,3-10,12-13H2,1-2H3
InChIKeyDFGUIASLHCKLLE-UHFFFAOYSA-N
XLogP1.73
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
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-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70740836) is 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCCN(c3cc(OC)ncn3)C2)CCC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DFGUIASLHCKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-24-10-4-9-22-13-18(7-5-17(22)23)6-3-8-21(12-18)15-11-16(25-2)20-14-19-15/h11,14H,3-10,12-13H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70740836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).