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

C19H33N3O2 — CID 110195788

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C
InChIInChI=1S/C19H33N3O2/c1-14(23)22-13-15-7-5-11-21-12-6-8-16(19(15)21)17(22)9-4-10-18(24)20(2)3/h15-17,19H,4-13H2,1-3H3/t15-,16+,17+,19-/m0/s1
InChIKeyQHEVJIWQLAQFIR-FAJBIJEISA-N
MW335.49 g/mol
LogP1.97
Rot. Bonds4

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide (PubChem CID 110195788) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide
PubChem CID110195788
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C
InChIInChI=1S/C19H33N3O2/c1-14(23)22-13-15-7-5-11-21-12-6-8-16(19(15)21)17(22)9-4-10-18(24)20(2)3/h15-17,19H,4-13H2,1-3H3/t15-,16+,17+,19-/m0/s1
InChIKeyQHEVJIWQLAQFIR-FAJBIJEISA-N
XLogP1.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide (CID 110195788) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide?
The InChIKey is QHEVJIWQLAQFIR-FAJBIJEISA-N. The full InChI is InChI=1S/C19H33N3O2/c1-14(23)22-13-15-7-5-11-21-12-6-8-16(19(15)21)17(22)9-4-10-18(24)20(2)3/h15-17,19H,4-13H2,1-3H3/t15-,16+,17+,19-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide has a molecular weight of 335.49 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 110195788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).