(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C16H25N3 — CID 77087204

IUPAC(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)nc1
InChIInChI=1S/C16H25N3/c1-3-13-4-6-15(17-8-13)11-19-10-14-5-7-16(19)12-18(2)9-14/h4,6,8,14,16H,3,5,7,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyAGUNCWBTAWCELA-GOEBONIOSA-N
MW259.40 g/mol
LogP2.17
Rot. Bonds3

About (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 77087204) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID77087204
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)nc1
InChIInChI=1S/C16H25N3/c1-3-13-4-6-15(17-8-13)11-19-10-14-5-7-16(19)12-18(2)9-14/h4,6,8,14,16H,3,5,7,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyAGUNCWBTAWCELA-GOEBONIOSA-N
XLogP2.17
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 77087204) is (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is CCc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)nc1.
What is the InChIKey of (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AGUNCWBTAWCELA-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-13-4-6-15(17-8-13)11-19-10-14-5-7-16(19)12-18(2)9-14/h4,6,8,14,16H,3,5,7,9-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 259.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(5-ethyl-2-pyridinyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 77087204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).