(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile

C16H27N3 — CID 10563387

IUPAC(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile
SMILESCCCCC[C@@]1(C#N)C[C@H]2CCCN2[C@H]2CCCN21
InChIInChI=1S/C16H27N3/c1-2-3-4-9-16(13-17)12-14-7-5-10-18(14)15-8-6-11-19(15)16/h14-15H,2-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyLZQBNQVZUFPBAA-OAGGEKHMSA-N
MW261.41 g/mol
LogP3.12
Rot. Bonds4

About (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile

(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile (PubChem CID 10563387) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile.

Molecular Properties

Compound Name(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile
PubChem CID10563387
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile
SMILESCCCCC[C@@]1(C#N)C[C@H]2CCCN2[C@H]2CCCN21
InChIInChI=1S/C16H27N3/c1-2-3-4-9-16(13-17)12-14-7-5-10-18(14)15-8-6-11-19(15)16/h14-15H,2-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyLZQBNQVZUFPBAA-OAGGEKHMSA-N
XLogP3.12
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2R,7S,9R)-7-propyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile
CID 10681162
(2R,5S,7R,8S,9S,12S)-5,12-diethyl-7,8-dimethyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
CID 11218924
7-(dimethylamino)-2,3,5,6,8,8a-hexahydro-1H-indolizine-7-carbonitrile
CID 81610605
7-(diethylamino)-2,3,5,6,8,8a-hexahydro-1H-indolizine-7-carbonitrile
CID 81610720
7-pyrrolidin-1-yl-2,3,5,6,8,8a-hexahydro-1H-indolizine-7-carbonitrile
CID 81610844
1-pyrrolidin-1-yl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1-carbonitrile
CID 81886267

Frequently Asked Questions

What is the IUPAC name of (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile?
The IUPAC name of (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile (CID 10563387) is (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile.
What is the SMILES notation for (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile?
The canonical SMILES for (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile is CCCCC[C@@]1(C#N)C[C@H]2CCCN2[C@H]2CCCN21.
What is the InChIKey of (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile?
The InChIKey is LZQBNQVZUFPBAA-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-3-4-9-16(13-17)12-14-7-5-10-18(14)15-8-6-11-19(15)16/h14-15H,2-12H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile?
(2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile has a molecular weight of 261.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane-7-carbonitrile is sourced from PubChem (CID 10563387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).