ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate

C21H28N4O2 — CID 134143470

IUPACethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2
InChIInChI=1S/C21H28N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h12-13,16H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyDKZNMHIMSUIVIN-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.89
Rot. Bonds4

About ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate

ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 134143470) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID134143470
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2
InChIInChI=1S/C21H28N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h12-13,16H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyDKZNMHIMSUIVIN-UHFFFAOYSA-N
XLogP3.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The IUPAC name of ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (CID 134143470) is ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The canonical SMILES for ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate is CCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2.
What is the InChIKey of ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is DKZNMHIMSUIVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h12-13,16H,3-11H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 134143470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).