9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene

C17H18N4 — CID 136731597

IUPAC9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
SMILESCCCCc1nc2c3ccccc3n3nc(C)cc3c2[nH]1
InChIInChI=1S/C17H18N4/c1-3-4-9-15-18-16-12-7-5-6-8-13(12)21-14(17(16)19-15)10-11(2)20-21/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyOATFTEFLMDHDOD-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.01
Rot. Bonds3

About 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene

9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene (PubChem CID 136731597) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene.

Molecular Properties

Compound Name9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
PubChem CID136731597
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
SMILESCCCCc1nc2c3ccccc3n3nc(C)cc3c2[nH]1
InChIInChI=1S/C17H18N4/c1-3-4-9-15-18-16-12-7-5-6-8-13(12)21-14(17(16)19-15)10-11(2)20-21/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyOATFTEFLMDHDOD-UHFFFAOYSA-N
XLogP4.01
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?
The IUPAC name of 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene (CID 136731597) is 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene.
What is the SMILES notation for 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?
The canonical SMILES for 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene is CCCCc1nc2c3ccccc3n3nc(C)cc3c2[nH]1.
What is the InChIKey of 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?
The InChIKey is OATFTEFLMDHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-3-4-9-15-18-16-12-7-5-6-8-13(12)21-14(17(16)19-15)10-11(2)20-21/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?
9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene has a molecular weight of 278.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-4-methyl-2,3,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene is sourced from PubChem (CID 136731597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).