1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one

C20H29ClN4O3 — CID 155230022

IUPAC1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OC3CCOC3)n1)C2
InChIInChI=1S/C20H29ClN4O3/c1-3-19(26)25-13-5-4-6-14(25)10-15(9-13)24(2)20-22-17(21)11-18(23-20)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?
InChIKeyDBLZCVZKDRJEHF-PJPHBNEVSA-N
MW408.93 g/mol
LogP3.06
Rot. Bonds5

About 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one

1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one (PubChem CID 155230022) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
PubChem CID155230022
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OC3CCOC3)n1)C2
InChIInChI=1S/C20H29ClN4O3/c1-3-19(26)25-13-5-4-6-14(25)10-15(9-13)24(2)20-22-17(21)11-18(23-20)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?
InChIKeyDBLZCVZKDRJEHF-PJPHBNEVSA-N
XLogP3.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The IUPAC name of 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one (CID 155230022) is 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one is CCC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OC3CCOC3)n1)C2.
What is the InChIKey of 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The InChIKey is DBLZCVZKDRJEHF-PJPHBNEVSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-3-19(26)25-13-5-4-6-14(25)10-15(9-13)24(2)20-22-17(21)11-18(23-20)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?.
What are the key properties of 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one has a molecular weight of 408.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one is sourced from PubChem (CID 155230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).