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

C15H21N3 — CID 22828642

IUPAC(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCC1=CN2C3=C(CCC=C3)C[C@H]2[C@@H]2NCCNC12
InChIInChI=1S/C15H21N3/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15/h3,5,9,13-17H,2,4,6-8H2,1H3/t13-,14?,15-/m0/s1
InChIKeyACPFGNJNDPYHMT-LWEDLAQUSA-N
MW243.35 g/mol
LogP1.51
Rot. Bonds

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

(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 22828642) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID22828642
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCC1=CN2C3=C(CCC=C3)C[C@H]2[C@@H]2NCCNC12
InChIInChI=1S/C15H21N3/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15/h3,5,9,13-17H,2,4,6-8H2,1H3/t13-,14?,15-/m0/s1
InChIKeyACPFGNJNDPYHMT-LWEDLAQUSA-N
XLogP1.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indenotryptoline
CID 129860370
2-fluoro-7-methyl-2,3,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]quinoline
CID 144089882
2,3,4,6,7,8,9,10-Octahydro-1h-pyrazino[1,2-a]quinoline
CID 129875636
(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
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16)-diene
CID 21036491
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 22828642) is (1S,2R)-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,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is CC1=CN2C3=C(CCC=C3)C[C@H]2[C@@H]2NCCNC12.
What is the InChIKey of (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is ACPFGNJNDPYHMT-LWEDLAQUSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15/h3,5,9,13-17H,2,4,6-8H2,1H3/t13-,14?,15-/m0/s1.
What are the key properties of (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 243.35 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 22828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).