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

C17H24N4O2 — CID 70706520

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccnc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4O2/c1-23-15-7-8-18-17(19-15)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyCHMKJCGDSLWHNN-UONOGXRCSA-N
MW316.40 g/mol
LogP1.71
Rot. Bonds4

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

(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70706520) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70706520
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccnc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4O2/c1-23-15-7-8-18-17(19-15)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyCHMKJCGDSLWHNN-UONOGXRCSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70706520) is (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccnc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)n1.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is CHMKJCGDSLWHNN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-23-15-7-8-18-17(19-15)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 316.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70706520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).