N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

C16H28N4O — CID 77081957

IUPACN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCOCCN(Cc1c(C)nn(C)c1C)CC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C16H28N4O/c1-11-15(12(2)19(3)18-11)9-20(5-6-21-4)10-16-13-7-17-8-14(13)16/h13-14,16-17H,5-10H2,1-4H3/t13-,14+,16?
InChIKeyKGOAHRBHZQVIKQ-MZBDJJRSSA-N
MW292.43 g/mol
LogP0.95
Rot. Bonds7

About N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 77081957) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID77081957
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCOCCN(Cc1c(C)nn(C)c1C)CC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C16H28N4O/c1-11-15(12(2)19(3)18-11)9-20(5-6-21-4)10-16-13-7-17-8-14(13)16/h13-14,16-17H,5-10H2,1-4H3/t13-,14+,16?
InChIKeyKGOAHRBHZQVIKQ-MZBDJJRSSA-N
XLogP0.95
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (CID 77081957) is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is COCCN(Cc1c(C)nn(C)c1C)CC1[C@H]2CNC[C@@H]12.
What is the InChIKey of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is KGOAHRBHZQVIKQ-MZBDJJRSSA-N. The full InChI is InChI=1S/C16H28N4O/c1-11-15(12(2)19(3)18-11)9-20(5-6-21-4)10-16-13-7-17-8-14(13)16/h13-14,16-17H,5-10H2,1-4H3/t13-,14+,16?.
What are the key properties of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 292.43 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 77081957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).