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

C20H31N3 — CID 18597963

IUPAC(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C20H31N3/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3/t18-,19?,20-/m0/s1
InChIKeyAGIZJCKKNURXGX-WMEOFMBSSA-N
MW313.49 g/mol
LogP3.37
Rot. Bonds2

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

(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 18597963) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID18597963
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C20H31N3/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3/t18-,19?,20-/m0/s1
InChIKeyAGIZJCKKNURXGX-WMEOFMBSSA-N
XLogP3.37
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 18597963) is (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.
What is the SMILES notation for (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is CCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.
What is the InChIKey of (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is AGIZJCKKNURXGX-WMEOFMBSSA-N. The full InChI is InChI=1S/C20H31N3/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3/t18-,19?,20-/m0/s1.
What are the key properties of (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 313.49 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 18597963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).