9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H22N6O2 — CID 97451085

IUPAC9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C17H22N6O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14/h4,7-9,13H,2-3,5-6,10-12H2,1H3
InChIKeyHFWGNXUWOWFFSJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.61
Rot. Bonds3

About 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451085) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451085
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C17H22N6O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14/h4,7-9,13H,2-3,5-6,10-12H2,1H3
InChIKeyHFWGNXUWOWFFSJ-UHFFFAOYSA-N
XLogP0.61
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451085) is 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.
What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HFWGNXUWOWFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14/h4,7-9,13H,2-3,5-6,10-12H2,1H3.
What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 342.40 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).