3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one

C18H23N3O2 — CID 139028579

IUPAC3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2C3CCC2CC(=CC2CC2)C3)cn1
InChIInChI=1S/C18H23N3O2/c1-12-6-17(22)20(11-19-12)10-18(23)21-15-4-5-16(21)9-14(8-15)7-13-2-3-13/h6-7,11,13,15-16H,2-5,8-10H2,1H3
InChIKeyDOPQLHNNACNOFA-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.04
Rot. Bonds3

About 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one

3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 139028579) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID139028579
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2C3CCC2CC(=CC2CC2)C3)cn1
InChIInChI=1S/C18H23N3O2/c1-12-6-17(22)20(11-19-12)10-18(23)21-15-4-5-16(21)9-14(8-15)7-13-2-3-13/h6-7,11,13,15-16H,2-5,8-10H2,1H3
InChIKeyDOPQLHNNACNOFA-UHFFFAOYSA-N
XLogP2.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one (CID 139028579) is 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)N2C3CCC2CC(=CC2CC2)C3)cn1.
What is the InChIKey of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is DOPQLHNNACNOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-6-17(22)20(11-19-12)10-18(23)21-15-4-5-16(21)9-14(8-15)7-13-2-3-13/h6-7,11,13,15-16H,2-5,8-10H2,1H3.
What are the key properties of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 139028579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).