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

C15H17N3O2 — CID 135914614

IUPACbutyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCCCOC(=O)c1cc2c(ccn3cc(C)nc23)[nH]1
InChIInChI=1S/C15H17N3O2/c1-3-4-7-20-15(19)13-8-11-12(17-13)5-6-18-9-10(2)16-14(11)18/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyJTGLRTKEGWOQAI-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.08
Rot. Bonds4

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

butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914614) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914614
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namebutyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCCCOC(=O)c1cc2c(ccn3cc(C)nc23)[nH]1
InChIInChI=1S/C15H17N3O2/c1-3-4-7-20-15(19)13-8-11-12(17-13)5-6-18-9-10(2)16-14(11)18/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyJTGLRTKEGWOQAI-UHFFFAOYSA-N
XLogP3.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914614) is butyl 4-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 butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCCCOC(=O)c1cc2c(ccn3cc(C)nc23)[nH]1.
What is the InChIKey of butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is JTGLRTKEGWOQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-4-7-20-15(19)13-8-11-12(17-13)5-6-18-9-10(2)16-14(11)18/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
butyl 4-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 271.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-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 135914614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).