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

C19H31Cl2N3 — CID 22828625

IUPAC(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
SMILESCCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C19H29N3.2ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19+;;/m0../s1
InChIKeySBBZKYJJGZUDIR-VAZZKRJKSA-N
MW372.38 g/mol
LogP3.82
Rot. Bonds2

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

(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride (PubChem CID 22828625) has the molecular formula C19H31Cl2N3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (1S,2R)-3,6-diethyl-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,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
PubChem CID22828625
Molecular FormulaC19H31Cl2N3
Molecular Weight372.38 g/mol
Exact Mass371.19
IUPAC Name(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
SMILESCCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C19H29N3.2ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19+;;/m0../s1
InChIKeySBBZKYJJGZUDIR-VAZZKRJKSA-N
XLogP3.82
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3,6-diethyl-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,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride (CID 22828625) is (1S,2R)-3,6-diethyl-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,2R)-3,6-diethyl-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,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride is CCN1CCN(CC)[C@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.Cl.Cl.
What is the InChIKey of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
The InChIKey is SBBZKYJJGZUDIR-VAZZKRJKSA-N. The full InChI is InChI=1S/C19H29N3.2ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19+;;/m0../s1.
What are the key properties of (1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride?
(1S,2R)-3,6-diethyl-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 372.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3,6-diethyl-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 22828625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).