2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one

C25H43N3O3 — CID 110875342

IUPAC2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H43N3O3/c1-3-19(4-2)25(30)28-18-20-8-6-12-27-13-7-9-21(24(20)27)22(28)10-5-11-23(29)26-14-16-31-17-15-26/h19-22,24H,3-18H2,1-2H3/t20-,21+,22+,24-/m0/s1
InChIKeyWZRCUWUXXJYGSG-NXYDZRKXSA-N
MW433.64 g/mol
LogP3.15
Rot. Bonds7

About 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one

2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one (PubChem CID 110875342) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
PubChem CID110875342
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H43N3O3/c1-3-19(4-2)25(30)28-18-20-8-6-12-27-13-7-9-21(24(20)27)22(28)10-5-11-23(29)26-14-16-31-17-15-26/h19-22,24H,3-18H2,1-2H3/t20-,21+,22+,24-/m0/s1
InChIKeyWZRCUWUXXJYGSG-NXYDZRKXSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one (CID 110875342) is 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one is CCC(CC)C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1.
What is the InChIKey of 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The InChIKey is WZRCUWUXXJYGSG-NXYDZRKXSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-3-19(4-2)25(30)28-18-20-8-6-12-27-13-7-9-21(24(20)27)22(28)10-5-11-23(29)26-14-16-31-17-15-26/h19-22,24H,3-18H2,1-2H3/t20-,21+,22+,24-/m0/s1.
What are the key properties of 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one has a molecular weight of 433.64 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one is sourced from PubChem (CID 110875342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).