4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide

C20H35N3O3 — CID 110194902

IUPAC4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C20H35N3O3/c1-3-26-14-19(25)23-13-15-7-5-11-22-12-6-8-16(20(15)22)17(23)9-4-10-18(24)21-2/h15-17,20H,3-14H2,1-2H3,(H,21,24)/t15-,16+,17+,20-/m0/s1
InChIKeyFGUCAOKMKUDGAA-XLSPSMHOSA-N
MW365.52 g/mol
LogP1.64
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide

4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (PubChem CID 110194902) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
PubChem CID110194902
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C20H35N3O3/c1-3-26-14-19(25)23-13-15-7-5-11-22-12-6-8-16(20(15)22)17(23)9-4-10-18(24)21-2/h15-17,20H,3-14H2,1-2H3,(H,21,24)/t15-,16+,17+,20-/m0/s1
InChIKeyFGUCAOKMKUDGAA-XLSPSMHOSA-N
XLogP1.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (CID 110194902) is 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is CCOCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The InChIKey is FGUCAOKMKUDGAA-XLSPSMHOSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-3-26-14-19(25)23-13-15-7-5-11-22-12-6-8-16(20(15)22)17(23)9-4-10-18(24)21-2/h15-17,20H,3-14H2,1-2H3,(H,21,24)/t15-,16+,17+,20-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide has a molecular weight of 365.52 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(2-ethoxyacetyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is sourced from PubChem (CID 110194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).