4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide

C24H42N4O3 — CID 110195787

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C24H42N4O3/c1-19(29)28-18-20-6-3-12-27-13-4-7-21(24(20)27)22(28)8-2-9-23(30)25-10-5-11-26-14-16-31-17-15-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/m0/s1
InChIKeyNALRTEVWUPHKIW-NXYDZRKXSA-N
MW434.63 g/mol
LogP1.72
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 110195787) has the molecular formula C24H42N4O3 and a molecular weight of 434.63 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-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID110195787
Molecular FormulaC24H42N4O3
Molecular Weight434.63 g/mol
Exact Mass434.33
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C24H42N4O3/c1-19(29)28-18-20-6-3-12-27-13-4-7-21(24(20)27)22(28)8-2-9-23(30)25-10-5-11-26-14-16-31-17-15-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/m0/s1
InChIKeyNALRTEVWUPHKIW-NXYDZRKXSA-N
XLogP1.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide 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 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide (CID 110195787) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide.
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-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is NALRTEVWUPHKIW-NXYDZRKXSA-N. The full InChI is InChI=1S/C24H42N4O3/c1-19(29)28-18-20-6-3-12-27-13-4-7-21(24(20)27)22(28)8-2-9-23(30)25-10-5-11-26-14-16-31-17-15-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/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-(3-morpholin-4-ylpropyl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 434.63 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 110195787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).