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

C20H32BrN3 — CID 18597957

IUPAC(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide
SMILESBr.CCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C20H31N3.BrH/c1-4-10-22-12-11-21(5-2)20-18-13-16-8-6-7-9-17(16)23(18)14-15(3)19(20)22;/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3;1H/t18-,19?,20-;/m0./s1
InChIKeyHOLGWGKPNQOZOL-LAPMXFKDSA-N
MW394.40 g/mol
LogP3.94
Rot. Bonds3

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

(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide (PubChem CID 18597957) has the molecular formula C20H32BrN3 and a molecular weight of 394.40 g/mol. Its IUPAC name is (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide.

Molecular Properties

Compound Name(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide
PubChem CID18597957
Molecular FormulaC20H32BrN3
Molecular Weight394.40 g/mol
Exact Mass393.18
IUPAC Name(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide
SMILESBr.CCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C20H31N3.BrH/c1-4-10-22-12-11-21(5-2)20-18-13-16-8-6-7-9-17(16)23(18)14-15(3)19(20)22;/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3;1H/t18-,19?,20-;/m0./s1
InChIKeyHOLGWGKPNQOZOL-LAPMXFKDSA-N
XLogP3.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide?
The IUPAC name of (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide (CID 18597957) is (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide.
What is the SMILES notation for (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide?
The canonical SMILES for (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide is Br.CCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.
What is the InChIKey of (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide?
The InChIKey is HOLGWGKPNQOZOL-LAPMXFKDSA-N. The full InChI is InChI=1S/C20H31N3.BrH/c1-4-10-22-12-11-21(5-2)20-18-13-16-8-6-7-9-17(16)23(18)14-15(3)19(20)22;/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3;1H/t18-,19?,20-;/m0./s1.
What are the key properties of (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide?
(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide has a molecular weight of 394.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide is sourced from PubChem (CID 18597957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).