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

C13H15N5O — CID 122473460

IUPAC1-(7-amino-10-ethyl-3-methyl-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(N)nc21
InChIInChI=1S/C13H15N5O/c1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18/h5-6H,4H2,1-3H3,(H2,14,16)
InChIKeyUIKTUJBASNNBRC-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.73
Rot. Bonds2

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

1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone (PubChem CID 122473460) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone.

Molecular Properties

Compound Name1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
PubChem CID122473460
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-(7-amino-10-ethyl-3-methyl-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(N)nc21
InChIInChI=1S/C13H15N5O/c1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18/h5-6H,4H2,1-3H3,(H2,14,16)
InChIKeyUIKTUJBASNNBRC-UHFFFAOYSA-N
XLogP1.73
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-10-ethyl-3-methyl-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-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone (CID 122473460) is 1-(7-amino-10-ethyl-3-methyl-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-(7-amino-10-ethyl-3-methyl-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-(7-amino-10-ethyl-3-methyl-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(N)nc21.
What is the InChIKey of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
The InChIKey is UIKTUJBASNNBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18/h5-6H,4H2,1-3H3,(H2,14,16).
What are the key properties of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone?
1-(7-amino-10-ethyl-3-methyl-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 257.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-10-ethyl-3-methyl-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 122473460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).