2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C17H25N5O4 — CID 70783249

IUPAC2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCOc1cc(OC)nc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)n1
InChIInChI=1S/C17H25N5O4/c1-20(2)15(23)10-22-12-6-5-11(16(22)24)8-21(9-12)17-18-13(25-3)7-14(19-17)26-4/h7,11-12H,5-6,8-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyFZVVJAYCCOSNJP-NWDGAFQWSA-N
MW363.42 g/mol
LogP0.01
Rot. Bonds5

About 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 70783249) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID70783249
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCOc1cc(OC)nc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)n1
InChIInChI=1S/C17H25N5O4/c1-20(2)15(23)10-22-12-6-5-11(16(22)24)8-21(9-12)17-18-13(25-3)7-14(19-17)26-4/h7,11-12H,5-6,8-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyFZVVJAYCCOSNJP-NWDGAFQWSA-N
XLogP0.01
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S*,5R*)-6-(cyclobutylmethyl)-3-(6-methoxy-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115684
(1S*,5R*)-6-(cyclobutylmethyl)-3-(4-methoxy-2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131033
(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70706520
(1S,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70735892
[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95563465
3-(4,6-Dimethoxypyrimidin-2-YL)-3,9-diazaspiro[5.6]dodecan-10-one
CID 56708447
(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 143675381
1-{2-[4-(4,6-Dimethoxy-2-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone
CID 28134076
1'-(4,6-Dimethoxypyrimidin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56917445
(1S*,5R*)-3-(2-amino-6-isopropoxy-4-pyrimidinyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711384
(1S*,5R*)-3-(2-amino-6-isopropoxy-4-pyrimidinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70717312
2-[(1S*,5R*)-3-(2-amino-6-methoxy-4-pyrimidinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide
CID 70721340

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 70783249) is 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is COc1cc(OC)nc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)n1.
What is the InChIKey of 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is FZVVJAYCCOSNJP-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-20(2)15(23)10-22-12-6-5-11(16(22)24)8-21(9-12)17-18-13(25-3)7-14(19-17)26-4/h7,11-12H,5-6,8-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 363.42 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70783249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).