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

C16H29N3O — CID 86820380

IUPAC4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCNC(=O)CCC[C@H]1NC[C@@H]2CCCN3CCC[C@H]1[C@H]23
InChIInChI=1S/C16H29N3O/c1-17-15(20)8-2-7-14-13-6-4-10-19-9-3-5-12(11-18-14)16(13)19/h12-14,16,18H,2-11H2,1H3,(H,17,20)/t12-,13+,14+,16-/m0/s1
InChIKeyZLYVJLZSHQWEFD-NHIYQJMISA-N
MW279.43 g/mol
LogP1.37
Rot. Bonds4

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

4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (PubChem CID 86820380) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
PubChem CID86820380
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCNC(=O)CCC[C@H]1NC[C@@H]2CCCN3CCC[C@H]1[C@H]23
InChIInChI=1S/C16H29N3O/c1-17-15(20)8-2-7-14-13-6-4-10-19-9-3-5-12(11-18-14)16(13)19/h12-14,16,18H,2-11H2,1H3,(H,17,20)/t12-,13+,14+,16-/m0/s1
InChIKeyZLYVJLZSHQWEFD-NHIYQJMISA-N
XLogP1.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (CID 86820380) is 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is CNC(=O)CCC[C@H]1NC[C@@H]2CCCN3CCC[C@H]1[C@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The InChIKey is ZLYVJLZSHQWEFD-NHIYQJMISA-N. The full InChI is InChI=1S/C16H29N3O/c1-17-15(20)8-2-7-14-13-6-4-10-19-9-3-5-12(11-18-14)16(13)19/h12-14,16,18H,2-11H2,1H3,(H,17,20)/t12-,13+,14+,16-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide has a molecular weight of 279.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is sourced from PubChem (CID 86820380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).