(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane

C16H30N2 — CID 10890345

IUPAC(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
SMILESCCCCC[C@H]1C[C@H]2CCCCN2[C@H]2CCCN12
InChIInChI=1S/C16H30N2/c1-2-3-4-8-14-13-15-9-5-6-11-17(15)16-10-7-12-18(14)16/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyLZWJLKSLNYSQFC-ARFHVFGLSA-N
MW250.43 g/mol
LogP3.62
Rot. Bonds4

About (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane

(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane (PubChem CID 10890345) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
PubChem CID10890345
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
SMILESCCCCC[C@H]1C[C@H]2CCCCN2[C@H]2CCCN12
InChIInChI=1S/C16H30N2/c1-2-3-4-8-14-13-15-9-5-6-11-17(15)16-10-7-12-18(14)16/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyLZWJLKSLNYSQFC-ARFHVFGLSA-N
XLogP3.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.62
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

5-Pentyldecahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine
CID 606460
5-Butyldecahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine
CID 616600
Lzwjlkslnysqfc-bzuaxinksa-
CID 10890344
(2S,9R)-7-propyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 370510
5-Propyldecahydro-5H-pyrido[1,2-c]pyrrolo[1,2-a]pyrimidine
CID 495078
(2S,7S,9R)-7-propyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 11106959
(2R,7S,9R)-1,6-diazatricyclo[7.4.0.02,6]tridecane-7-carbonitrile
CID 14565958
(7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 134845314
(7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 134845406
(2S,7R,9R)-7-propyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 10867899
Mmlbzhspgliron-xqqfmlrxsa-
CID 21729863
Mmlbzhspgliron-upjwgtaasa-
CID 21729864

Frequently Asked Questions

What is the IUPAC name of (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane (CID 10890345) is (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane is CCCCC[C@H]1C[C@H]2CCCCN2[C@H]2CCCN12.
What is the InChIKey of (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane?
The InChIKey is LZWJLKSLNYSQFC-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-3-4-8-14-13-15-9-5-6-11-17(15)16-10-7-12-18(14)16/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane?
(2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane has a molecular weight of 250.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 10890345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).