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

C15H28N2 — CID 10857466

IUPAC(2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
SMILESCCCCC[C@@H]1C[C@H]2CCCN2[C@H]2CCCN12
InChIInChI=1S/C15H28N2/c1-2-3-4-7-13-12-14-8-5-10-16(14)15-9-6-11-17(13)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyZVUZEMHFAVAXCF-RBSFLKMASA-N
MW236.40 g/mol
LogP3.23
Rot. Bonds4

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

(2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane (PubChem CID 10857466) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
PubChem CID10857466
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name(2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
SMILESCCCCC[C@@H]1C[C@H]2CCCN2[C@H]2CCCN12
InChIInChI=1S/C15H28N2/c1-2-3-4-7-13-12-14-8-5-10-16(14)15-9-6-11-17(13)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyZVUZEMHFAVAXCF-RBSFLKMASA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
CID 11053662
1H,5H-Pyrrolo[1',2':3,4]imidazo[1,5-a]pyridine, octahydro-
CID 558140
(5S,6aR,10aS)-5-Propyldecahydrodipyrrolo[1,2-a:1',2'-c]pyrimidine
CID 86185317
(2R,9R)-7-pent-1-ynyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
CID 101725137
(5S,6aR,10aS)-Decahydro-5-propyldipyrrolo(1,2-a:1',2'-c)pyrimidine
CID 101725138
(2S,7R,9R)-7-propyl-1,6-diazatricyclo[7.3.0.02,6]dodecane
CID 101998391
2-methyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine
CID 58967515
(4R,7S,9S,12R)-4,12-dimethyl-1,3-diazatricyclo[7.3.0.03,7]dodecane
CID 68337458
(4S,7R,9R,12S)-4,12-dimethyl-1,3-diazatricyclo[7.3.0.03,7]dodecane
CID 68337460
1,1,2-Trimethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine
CID 69046896
2-octyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine
CID 70104347
2-heptyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine
CID 70106252

Frequently Asked Questions

What is the IUPAC name of (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane (CID 10857466) is (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane is CCCCC[C@@H]1C[C@H]2CCCN2[C@H]2CCCN12.
What is the InChIKey of (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane?
The InChIKey is ZVUZEMHFAVAXCF-RBSFLKMASA-N. The full InChI is InChI=1S/C15H28N2/c1-2-3-4-7-13-12-14-8-5-10-16(14)15-9-6-11-17(13)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane?
(2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane has a molecular weight of 236.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9R)-7-pentyl-1,6-diazatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 10857466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).