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

C22H37N5O — CID 110195751

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCn1cccn1
InChIInChI=1S/C22H37N5O/c1-25-17-18-7-3-13-26-14-4-8-19(22(18)26)20(25)9-2-10-21(28)23-11-5-15-27-16-6-12-24-27/h6,12,16,18-20,22H,2-5,7-11,13-15,17H2,1H3,(H,23,28)/t18-,19+,20+,22-/m0/s1
InChIKeyVYAMJFNDDDDWHG-HIUFNZKISA-N
MW387.57 g/mol
LogP2.36
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide (PubChem CID 110195751) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
PubChem CID110195751
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCn1cccn1
InChIInChI=1S/C22H37N5O/c1-25-17-18-7-3-13-26-14-4-8-19(22(18)26)20(25)9-2-10-21(28)23-11-5-15-27-16-6-12-24-27/h6,12,16,18-20,22H,2-5,7-11,13-15,17H2,1H3,(H,23,28)/t18-,19+,20+,22-/m0/s1
InChIKeyVYAMJFNDDDDWHG-HIUFNZKISA-N
XLogP2.36
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.36
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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide (CID 110195751) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCn1cccn1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide?
The InChIKey is VYAMJFNDDDDWHG-HIUFNZKISA-N. The full InChI is InChI=1S/C22H37N5O/c1-25-17-18-7-3-13-26-14-4-8-19(22(18)26)20(25)9-2-10-21(28)23-11-5-15-27-16-6-12-24-27/h6,12,16,18-20,22H,2-5,7-11,13-15,17H2,1H3,(H,23,28)/t18-,19+,20+,22-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide has a molecular weight of 387.57 g/mol, XLogP of 2.36, 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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide is sourced from PubChem (CID 110195751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).