1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone

C14H16N4O — CID 122473458

IUPAC1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
SMILESCCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21
InChIInChI=1S/C14H16N4O/c1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18/h6-7H,5H2,1-4H3
InChIKeySEPJWDMIVIKCRF-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.45
Rot. Bonds2

About 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone

1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone (PubChem CID 122473458) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone.

Molecular Properties

Compound Name1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
PubChem CID122473458
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
SMILESCCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21
InChIInChI=1S/C14H16N4O/c1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18/h6-7H,5H2,1-4H3
InChIKeySEPJWDMIVIKCRF-UHFFFAOYSA-N
XLogP2.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
The IUPAC name of 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone (CID 122473458) is 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone.
What is the SMILES notation for 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
The canonical SMILES for 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone is CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.
What is the InChIKey of 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
The InChIKey is SEPJWDMIVIKCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18/h6-7H,5H2,1-4H3.
What are the key properties of 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone has a molecular weight of 256.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone is sourced from PubChem (CID 122473458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).