(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C18H26N2O — CID 133138657

IUPAC(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCC1(C)Cc2cc(CN3C[C@H]4CC[C@@H]3CNC4)ccc2O1
InChIInChI=1S/C18H26N2O/c1-18(2)8-15-7-13(4-6-17(15)21-18)11-20-12-14-3-5-16(20)10-19-9-14/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyCKWCBYZRLZFWTB-GOEBONIOSA-N
MW286.42 g/mol
LogP2.58
Rot. Bonds2

About (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133138657) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133138657
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCC1(C)Cc2cc(CN3C[C@H]4CC[C@@H]3CNC4)ccc2O1
InChIInChI=1S/C18H26N2O/c1-18(2)8-15-7-13(4-6-17(15)21-18)11-20-12-14-3-5-16(20)10-19-9-14/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyCKWCBYZRLZFWTB-GOEBONIOSA-N
XLogP2.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133138657) is (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CC1(C)Cc2cc(CN3C[C@H]4CC[C@@H]3CNC4)ccc2O1.
What is the InChIKey of (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is CKWCBYZRLZFWTB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)8-15-7-13(4-6-17(15)21-18)11-20-12-14-3-5-16(20)10-19-9-14/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 286.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133138657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).