3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline

C25H32N2O — CID 118102412

IUPAC3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline
SMILESCCC1(c2cccc(NC)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C25H32N2O/c1-4-25(20-10-7-11-21(12-20)26-2)22-15-27(16-23(22)25)17-24(28-3)13-18-8-5-6-9-19(18)14-24/h5-12,22-23,26H,4,13-17H2,1-3H3/t22-,23+,25?
InChIKeyCAOCBROIYJWSBB-HCGNOCCLSA-N
MW376.54 g/mol
LogP4.12
Rot. Bonds6

About 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline

3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline (PubChem CID 118102412) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline.

Molecular Properties

Compound Name3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline
PubChem CID118102412
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline
SMILESCCC1(c2cccc(NC)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C25H32N2O/c1-4-25(20-10-7-11-21(12-20)26-2)22-15-27(16-23(22)25)17-24(28-3)13-18-8-5-6-9-19(18)14-24/h5-12,22-23,26H,4,13-17H2,1-3H3/t22-,23+,25?
InChIKeyCAOCBROIYJWSBB-HCGNOCCLSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline?
The IUPAC name of 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline (CID 118102412) is 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline.
What is the SMILES notation for 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline?
The canonical SMILES for 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline is CCC1(c2cccc(NC)c2)[C@@H]2CN(CC3(OC)Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline?
The InChIKey is CAOCBROIYJWSBB-HCGNOCCLSA-N. The full InChI is InChI=1S/C25H32N2O/c1-4-25(20-10-7-11-21(12-20)26-2)22-15-27(16-23(22)25)17-24(28-3)13-18-8-5-6-9-19(18)14-24/h5-12,22-23,26H,4,13-17H2,1-3H3/t22-,23+,25?.
What are the key properties of 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline?
3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline has a molecular weight of 376.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methylaniline is sourced from PubChem (CID 118102412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).