ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C15H18N4O2 — CID 135914625

IUPACethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(CN(C)C)nc23)[nH]1
InChIInChI=1S/C15H18N4O2/c1-4-21-15(20)13-7-11-12(17-13)5-6-19-9-10(8-18(2)3)16-14(11)19/h5-7,9,17H,4,8H2,1-3H3
InChIKeyCVJWSSBRJINUFT-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.05
Rot. Bonds4

About ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914625) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914625
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Nameethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(CN(C)C)nc23)[nH]1
InChIInChI=1S/C15H18N4O2/c1-4-21-15(20)13-7-11-12(17-13)5-6-19-9-10(8-18(2)3)16-14(11)19/h5-7,9,17H,4,8H2,1-3H3
InChIKeyCVJWSSBRJINUFT-UHFFFAOYSA-N
XLogP2.05
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914625) is ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(CN(C)C)nc23)[nH]1.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is CVJWSSBRJINUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-21-15(20)13-7-11-12(17-13)5-6-19-9-10(8-18(2)3)16-14(11)19/h5-7,9,17H,4,8H2,1-3H3.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 286.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).