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

C21H35Cl2N3 — CID 22828627

IUPAC(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
SMILESCCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C21H33N3.2ClH/c1-4-6-11-23-13-12-22(5-2)21-19-14-17-9-7-8-10-18(17)24(19)15-16(3)20(21)23;;/h8,10,15,19-21H,4-7,9,11-14H2,1-3H3;2*1H/t19-,20?,21-;;/m0../s1
InChIKeyMLOYJPOJRACUJS-JTONWGKHSA-N
MW400.44 g/mol
LogP4.60
Rot. Bonds4

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

(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride (PubChem CID 22828627) has the molecular formula C21H35Cl2N3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride.

Molecular Properties

Compound Name(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
PubChem CID22828627
Molecular FormulaC21H35Cl2N3
Molecular Weight400.44 g/mol
Exact Mass399.22
IUPAC Name(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
SMILESCCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C21H33N3.2ClH/c1-4-6-11-23-13-12-22(5-2)21-19-14-17-9-7-8-10-18(17)24(19)15-16(3)20(21)23;;/h8,10,15,19-21H,4-7,9,11-14H2,1-3H3;2*1H/t19-,20?,21-;;/m0../s1
InChIKeyMLOYJPOJRACUJS-JTONWGKHSA-N
XLogP4.60
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
The IUPAC name of (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride (CID 22828627) is (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride.
What is the SMILES notation for (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
The canonical SMILES for (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride is CCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl.
What is the InChIKey of (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
The InChIKey is MLOYJPOJRACUJS-JTONWGKHSA-N. The full InChI is InChI=1S/C21H33N3.2ClH/c1-4-6-11-23-13-12-22(5-2)21-19-14-17-9-7-8-10-18(17)24(19)15-16(3)20(21)23;;/h8,10,15,19-21H,4-7,9,11-14H2,1-3H3;2*1H/t19-,20?,21-;;/m0../s1.
What are the key properties of (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride has a molecular weight of 400.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride is sourced from PubChem (CID 22828627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).