1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone

C16H22N4O — CID 177208787

IUPAC1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone
SMILESCCN1CCC2C(C1)c1cncc3c1N2CCN3C(C)=O
InChIInChI=1S/C16H22N4O/c1-3-18-5-4-14-13(10-18)12-8-17-9-15-16(12)20(14)7-6-19(15)11(2)21/h8-9,13-14H,3-7,10H2,1-2H3
InChIKeyWMGOSGUPSSTYIQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.45
Rot. Bonds1

About 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone

1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone (PubChem CID 177208787) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone.

Molecular Properties

Compound Name1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone
PubChem CID177208787
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone
SMILESCCN1CCC2C(C1)c1cncc3c1N2CCN3C(C)=O
InChIInChI=1S/C16H22N4O/c1-3-18-5-4-14-13(10-18)12-8-17-9-15-16(12)20(14)7-6-19(15)11(2)21/h8-9,13-14H,3-7,10H2,1-2H3
InChIKeyWMGOSGUPSSTYIQ-UHFFFAOYSA-N
XLogP1.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone?
The IUPAC name of 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone (CID 177208787) is 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone.
What is the SMILES notation for 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone?
The canonical SMILES for 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone is CCN1CCC2C(C1)c1cncc3c1N2CCN3C(C)=O.
What is the InChIKey of 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone?
The InChIKey is WMGOSGUPSSTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-18-5-4-14-13(10-18)12-8-17-9-15-16(12)20(14)7-6-19(15)11(2)21/h8-9,13-14H,3-7,10H2,1-2H3.
What are the key properties of 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone?
1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone has a molecular weight of 286.38 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-ethyl-1,4,7,12-tetrazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-4-yl)ethanone is sourced from PubChem (CID 177208787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).