(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H24N4O — CID 72839820

IUPAC(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C17H24N4O/c1-2-7-21-14-6-5-13(17(21)22)9-20(10-14)16-8-15(12-3-4-12)18-11-19-16/h8,11-14H,2-7,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyWZIBZYCQSYEXNK-UONOGXRCSA-N
MW300.41 g/mol
LogP2.19
Rot. Bonds4

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

(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72839820) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72839820
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(C3CC3)ncn1)C2
InChIInChI=1S/C17H24N4O/c1-2-7-21-14-6-5-13(17(21)22)9-20(10-14)16-8-15(12-3-4-12)18-11-19-16/h8,11-14H,2-7,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyWZIBZYCQSYEXNK-UONOGXRCSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72839820) is (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(C3CC3)ncn1)C2.
What is the InChIKey of (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is WZIBZYCQSYEXNK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-7-21-14-6-5-13(17(21)22)9-20(10-14)16-8-15(12-3-4-12)18-11-19-16/h8,11-14H,2-7,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 300.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72839820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).