trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride

C12H15ClN6 — CID 136994711

IUPACtrans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
SMILESCl.N[C@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C12H14N6.ClH/c13-8-2-1-7(5-8)12-17-16-10-6-15-11-9(18(10)12)3-4-14-11;/h3-4,6-8,14H,1-2,5,13H2;1H/t7-,8-;/m0./s1
InChIKeyXZXIPVGZBIFWOS-WSZWBAFRSA-N
MW278.75 g/mol
LogP1.62
Rot. Bonds1

About trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride

trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride (PubChem CID 136994711) has the molecular formula C12H15ClN6 and a molecular weight of 278.75 g/mol. Its IUPAC name is trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
PubChem CID136994711
Molecular FormulaC12H15ClN6
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Nametrans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
SMILESCl.N[C@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C12H14N6.ClH/c13-8-2-1-7(5-8)12-17-16-10-6-15-11-9(18(10)12)3-4-14-11;/h3-4,6-8,14H,1-2,5,13H2;1H/t7-,8-;/m0./s1
InChIKeyXZXIPVGZBIFWOS-WSZWBAFRSA-N
XLogP1.62
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride?
The IUPAC name of trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride (CID 136994711) is trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride?
The canonical SMILES for trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride is Cl.N[C@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride?
The InChIKey is XZXIPVGZBIFWOS-WSZWBAFRSA-N. The full InChI is InChI=1S/C12H14N6.ClH/c13-8-2-1-7(5-8)12-17-16-10-6-15-11-9(18(10)12)3-4-14-11;/h3-4,6-8,14H,1-2,5,13H2;1H/t7-,8-;/m0./s1.
What are the key properties of trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride?
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride has a molecular weight of 278.75 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 136994711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).