(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

C21H33N3 — CID 22828628

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
SMILESCCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C21H33N3/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/t19-,20?,21-/m0/s1
InChIKeyIHSBPNJLWGUNNJ-YSTUSHMSSA-N
MW327.52 g/mol
LogP3.76
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

(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 (PubChem CID 22828628) has the molecular formula C21H33N3 and a molecular weight of 327.52 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.

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
PubChem CID22828628
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
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
SMILESCCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C21H33N3/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/t19-,20?,21-/m0/s1
InChIKeyIHSBPNJLWGUNNJ-YSTUSHMSSA-N
XLogP3.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
CID 18597958
(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,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
(1S,2S)-8-methyl-3-propan-2-yl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 18597965
(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
(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
(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828626
(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
(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)-3,6,8-trimethyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828633

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?
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 (CID 22828628) 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.
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?
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 is CCCCN1CCN(CC)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.
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?
The InChIKey is IHSBPNJLWGUNNJ-YSTUSHMSSA-N. The full InChI is InChI=1S/C21H33N3/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/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?
(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 has a molecular weight of 327.52 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 22828628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).