(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C17H24N2O2 — CID 77098377

IUPAC(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc2c(cc1CN1C[C@H]3CC[C@@H]1CN(C)C3)OCO2
InChIInChI=1S/C17H24N2O2/c1-12-5-16-17(21-11-20-16)6-14(12)9-19-8-13-3-4-15(19)10-18(2)7-13/h5-6,13,15H,3-4,7-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRUMZQFPHTPVPHO-DZGCQCFKSA-N
MW288.39 g/mol
LogP2.25
Rot. Bonds2

About (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 77098377) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID77098377
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc2c(cc1CN1C[C@H]3CC[C@@H]1CN(C)C3)OCO2
InChIInChI=1S/C17H24N2O2/c1-12-5-16-17(21-11-20-16)6-14(12)9-19-8-13-3-4-15(19)10-18(2)7-13/h5-6,13,15H,3-4,7-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRUMZQFPHTPVPHO-DZGCQCFKSA-N
XLogP2.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 77098377) is (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1cc2c(cc1CN1C[C@H]3CC[C@@H]1CN(C)C3)OCO2.
What is the InChIKey of (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is RUMZQFPHTPVPHO-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-5-16-17(21-11-20-16)6-14(12)9-19-8-13-3-4-15(19)10-18(2)7-13/h5-6,13,15H,3-4,7-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 288.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 77098377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).