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

C21H31N3O3 — CID 72926473

IUPAC2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)cc1C
InChIInChI=1S/C21H31N3O3/c1-15-5-8-19(11-16(15)2)27-10-9-23-12-17-6-7-18(13-23)24(21(17)26)14-20(25)22(3)4/h5,8,11,17-18H,6-7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyNOXVSVUCYJJVIL-ZWKOTPCHSA-N
MW373.50 g/mol
LogP1.69
Rot. Bonds6

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

2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 72926473) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID72926473
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)cc1C
InChIInChI=1S/C21H31N3O3/c1-15-5-8-19(11-16(15)2)27-10-9-23-12-17-6-7-18(13-23)24(21(17)26)14-20(25)22(3)4/h5,8,11,17-18H,6-7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyNOXVSVUCYJJVIL-ZWKOTPCHSA-N
XLogP1.69
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 72926473) is 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is Cc1ccc(OCCN2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)cc1C.
What is the InChIKey of 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is NOXVSVUCYJJVIL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-5-8-19(11-16(15)2)27-10-9-23-12-17-6-7-18(13-23)24(21(17)26)14-20(25)22(3)4/h5,8,11,17-18H,6-7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 373.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72926473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).