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

C20H33Br2N3 — CID 22828629

IUPAC(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide
SMILESBr.Br.CCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C
InChIInChI=1S/C20H31N3.2BrH/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3;;/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3;2*1H/t18?,19-,20-;;/m1../s1
InChIKeySNKONMRLGODZBW-AWKKWWGPSA-N
MW475.31 g/mol
LogP4.43
Rot. Bonds2

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

(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide (PubChem CID 22828629) has the molecular formula C20H33Br2N3 and a molecular weight of 475.31 g/mol. Its IUPAC name is (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide.

Molecular Properties

Compound Name(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide
PubChem CID22828629
Molecular FormulaC20H33Br2N3
Molecular Weight475.31 g/mol
Exact Mass473.10
IUPAC Name(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide
SMILESBr.Br.CCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C
InChIInChI=1S/C20H31N3.2BrH/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3;;/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3;2*1H/t18?,19-,20-;;/m1../s1
InChIKeySNKONMRLGODZBW-AWKKWWGPSA-N
XLogP4.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597961
(1S)-6-ethyl-8-methyl-3-propan-2-yl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597967
(1S)-8-methyl-3-propan-2-yl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597969
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16)-diene
CID 21036491
(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828630
(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride
CID 22828631
(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
(1S,2R)-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828639
(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828642
(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 22828645
(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 22828646
2-Cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
CID 54159262

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide?
The IUPAC name of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide (CID 22828629) is (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide.
What is the SMILES notation for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide?
The canonical SMILES for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide is Br.Br.CCN1CCN[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@]21C(C)C.
What is the InChIKey of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide?
The InChIKey is SNKONMRLGODZBW-AWKKWWGPSA-N. The full InChI is InChI=1S/C20H31N3.2BrH/c1-5-22-11-10-21-19-18(22)15(4)13-23-17-9-7-6-8-16(17)12-20(19,23)14(2)3;;/h7,9,13-14,18-19,21H,5-6,8,10-12H2,1-4H3;2*1H/t18?,19-,20-;;/m1../s1.
What are the key properties of (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide?
(1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide has a molecular weight of 475.31 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-6-ethyl-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrobromide is sourced from PubChem (CID 22828629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).