(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene

C17H25N3 — CID 22828637

IUPAC(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCNC2C(C)=CN3C4=C(CCC=C4)C[C@H]3[C@@H]21
InChIInChI=1S/C17H25N3/c1-3-19-9-8-18-16-12(2)11-20-14-7-5-4-6-13(14)10-15(20)17(16)19/h5,7,11,15-18H,3-4,6,8-10H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyXVCJLCDVUHNOGL-QRFGZVGRSA-N
MW271.41 g/mol
LogP2.24
Rot. Bonds1

About (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene

(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 22828637) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID22828637
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCNC2C(C)=CN3C4=C(CCC=C4)C[C@H]3[C@@H]21
InChIInChI=1S/C17H25N3/c1-3-19-9-8-18-16-12(2)11-20-14-7-5-4-6-13(14)10-15(20)17(16)19/h5,7,11,15-18H,3-4,6,8-10H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyXVCJLCDVUHNOGL-QRFGZVGRSA-N
XLogP2.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 22828637) is (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.
What is the SMILES notation for (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is CCN1CCNC2C(C)=CN3C4=C(CCC=C4)C[C@H]3[C@@H]21.
What is the InChIKey of (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is XVCJLCDVUHNOGL-QRFGZVGRSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-19-9-8-18-16-12(2)11-20-14-7-5-4-6-13(14)10-15(20)17(16)19/h5,7,11,15-18H,3-4,6,8-10H2,1-2H3/t15-,16?,17-/m0/s1.
What are the key properties of (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 271.41 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 22828637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).