4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

C23H34N4O4 — CID 171320382

IUPAC4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCOc1ccc(C(=O)N2CC3CNC(CCCC(=O)N4CCCC4)C(C3)C2)c(OC)n1
InChIInChI=1S/C23H34N4O4/c1-30-20-9-8-18(22(25-20)31-2)23(29)27-14-16-12-17(15-27)19(24-13-16)6-5-7-21(28)26-10-3-4-11-26/h8-9,16-17,19,24H,3-7,10-15H2,1-2H3
InChIKeyJFLGQUBNYOLKKN-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.94
Rot. Bonds7

About 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171320382) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171320382
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCOc1ccc(C(=O)N2CC3CNC(CCCC(=O)N4CCCC4)C(C3)C2)c(OC)n1
InChIInChI=1S/C23H34N4O4/c1-30-20-9-8-18(22(25-20)31-2)23(29)27-14-16-12-17(15-27)19(24-13-16)6-5-7-21(28)26-10-3-4-11-26/h8-9,16-17,19,24H,3-7,10-15H2,1-2H3
InChIKeyJFLGQUBNYOLKKN-UHFFFAOYSA-N
XLogP1.94
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 171320382) is 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is COc1ccc(C(=O)N2CC3CNC(CCCC(=O)N4CCCC4)C(C3)C2)c(OC)n1.
What is the InChIKey of 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is JFLGQUBNYOLKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-30-20-9-8-18(22(25-20)31-2)23(29)27-14-16-12-17(15-27)19(24-13-16)6-5-7-21(28)26-10-3-4-11-26/h8-9,16-17,19,24H,3-7,10-15H2,1-2H3.
What are the key properties of 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 430.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171320382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).