N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine

C14H18N6 — CID 167617759

IUPACN-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine
SMILESCCNC1CCN(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H18N6/c1-2-15-10-4-6-19(8-10)20-9-18-12-7-17-14-11(13(12)20)3-5-16-14/h3,5,7,9-10,15H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyGBEYNYNQFIJYJB-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.23
Rot. Bonds3

About N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine

N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine (PubChem CID 167617759) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine
PubChem CID167617759
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC NameN-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine
SMILESCCNC1CCN(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H18N6/c1-2-15-10-4-6-19(8-10)20-9-18-12-7-17-14-11(13(12)20)3-5-16-14/h3,5,7,9-10,15H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyGBEYNYNQFIJYJB-UHFFFAOYSA-N
XLogP1.23
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-ethyl-3-propylimidazolidin-1-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 167581272
N-(2-methoxyethyl)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentan-1-amine
CID 67353139
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
3-[1-(oxetan-3-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395098
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)bicyclo[2.2.0]hexan-1-amine
CID 166936156
N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
CID 58394895

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine?
The IUPAC name of N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine (CID 167617759) is N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine?
The canonical SMILES for N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine is CCNC1CCN(n2cnc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine?
The InChIKey is GBEYNYNQFIJYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6/c1-2-15-10-4-6-19(8-10)20-9-18-12-7-17-14-11(13(12)20)3-5-16-14/h3,5,7,9-10,15H,2,4,6,8H2,1H3,(H,16,17).
What are the key properties of N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine?
N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine has a molecular weight of 270.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 167617759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).