(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H24N4O — CID 155541071

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4O/c1-12-7-8-18-17(19-12)20-10-14-5-6-15(11-20)21(16(14)22)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyKQNDOJRIIXLUPS-CABCVRRESA-N
MW300.41 g/mol
LogP2.01
Rot. Bonds3

About (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155541071) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155541071
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4O/c1-12-7-8-18-17(19-12)20-10-14-5-6-15(11-20)21(16(14)22)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyKQNDOJRIIXLUPS-CABCVRRESA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155541071) is (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KQNDOJRIIXLUPS-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O/c1-12-7-8-18-17(19-12)20-10-14-5-6-15(11-20)21(16(14)22)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 300.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155541071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).