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

C25H44N4O2 — CID 110195856

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCCC1
InChIInChI=1S/C25H44N4O2/c1-20(30)29-19-21-9-6-17-28-18-7-10-22(25(21)28)23(29)11-5-12-24(31)26-13-8-16-27-14-3-2-4-15-27/h21-23,25H,2-19H2,1H3,(H,26,31)/t21-,22+,23+,25-/m0/s1
InChIKeyYHTOGVFUZTXSKR-KBOSCXGNSA-N
MW432.65 g/mol
LogP2.87
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-piperidin-1-ylpropyl)butanamide (PubChem CID 110195856) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 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-piperidin-1-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-piperidin-1-ylpropyl)butanamide
PubChem CID110195856
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCCC1
InChIInChI=1S/C25H44N4O2/c1-20(30)29-19-21-9-6-17-28-18-7-10-22(25(21)28)23(29)11-5-12-24(31)26-13-8-16-27-14-3-2-4-15-27/h21-23,25H,2-19H2,1H3,(H,26,31)/t21-,22+,23+,25-/m0/s1
InChIKeyYHTOGVFUZTXSKR-KBOSCXGNSA-N
XLogP2.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-piperidin-1-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-piperidin-1-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-piperidin-1-ylpropyl)butanamide (CID 110195856) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-piperidin-1-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-piperidin-1-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-piperidin-1-ylpropyl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCCCC1.
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-piperidin-1-ylpropyl)butanamide?
The InChIKey is YHTOGVFUZTXSKR-KBOSCXGNSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-20(30)29-19-21-9-6-17-28-18-7-10-22(25(21)28)23(29)11-5-12-24(31)26-13-8-16-27-14-3-2-4-15-27/h21-23,25H,2-19H2,1H3,(H,26,31)/t21-,22+,23+,25-/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-piperidin-1-ylpropyl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-piperidin-1-ylpropyl)butanamide has a molecular weight of 432.65 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-1-ylpropyl)butanamide is sourced from PubChem (CID 110195856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).