4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

C23H39N3O3 — CID 110875379

IUPAC4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C23H39N3O3/c1-2-6-22(28)26-17-18-7-4-11-25-12-5-8-19(23(18)25)20(26)9-3-10-21(27)24-13-15-29-16-14-24/h18-20,23H,2-17H2,1H3/t18-,19+,20+,23-/m0/s1
InChIKeyYAWAZBPPUYJTHI-VAWZGJIGSA-N
MW405.58 g/mol
LogP2.52
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 110875379) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID110875379
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C23H39N3O3/c1-2-6-22(28)26-17-18-7-4-11-25-12-5-8-19(23(18)25)20(26)9-3-10-21(27)24-13-15-29-16-14-24/h18-20,23H,2-17H2,1H3/t18-,19+,20+,23-/m0/s1
InChIKeyYAWAZBPPUYJTHI-VAWZGJIGSA-N
XLogP2.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (CID 110875379) is 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is CCCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is YAWAZBPPUYJTHI-VAWZGJIGSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-2-6-22(28)26-17-18-7-4-11-25-12-5-8-19(23(18)25)20(26)9-3-10-21(27)24-13-15-29-16-14-24/h18-20,23H,2-17H2,1H3/t18-,19+,20+,23-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 405.58 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-butanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 110875379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).