(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H27N5O3 — CID 70711384

IUPAC(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(OC(C)C)nc(N)n1)C2
InChIInChI=1S/C17H27N5O3/c1-11(2)25-15-8-14(19-17(18)20-15)21-9-12-4-5-13(10-21)22(16(12)23)6-7-24-3/h8,11-13H,4-7,9-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m0/s1
InChIKeyLOBOCXRDNHAEHZ-QWHCGFSZSA-N
MW349.44 g/mol
LogP0.92
Rot. Bonds6

About (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70711384) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70711384
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(OC(C)C)nc(N)n1)C2
InChIInChI=1S/C17H27N5O3/c1-11(2)25-15-8-14(19-17(18)20-15)21-9-12-4-5-13(10-21)22(16(12)23)6-7-24-3/h8,11-13H,4-7,9-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m0/s1
InChIKeyLOBOCXRDNHAEHZ-QWHCGFSZSA-N
XLogP0.92
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70711384) is (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(OC(C)C)nc(N)n1)C2.
What is the InChIKey of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LOBOCXRDNHAEHZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-11(2)25-15-8-14(19-17(18)20-15)21-9-12-4-5-13(10-21)22(16(12)23)6-7-24-3/h8,11-13H,4-7,9-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 349.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70711384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).