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

C18H27N3 — CID 70517008

IUPAC(1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCC1=CN2C3=C(CCC=C3)C[C@@]2(C(C)C)[C@@H]2NCCNC12
InChIInChI=1S/C18H27N3/c1-12(2)18-10-14-6-4-5-7-15(14)21(18)11-13(3)16-17(18)20-9-8-19-16/h5,7,11-12,16-17,19-20H,4,6,8-10H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyYTUGLFKQGOCZEF-UKKPGEIXSA-N
MW285.43 g/mol
LogP2.54
Rot. Bonds1

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

(1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (PubChem CID 70517008) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.

Molecular Properties

Compound Name(1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
PubChem CID70517008
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
SMILESCC1=CN2C3=C(CCC=C3)C[C@@]2(C(C)C)[C@@H]2NCCNC12
InChIInChI=1S/C18H27N3/c1-12(2)18-10-14-6-4-5-7-15(14)21(18)11-13(3)16-17(18)20-9-8-19-16/h5,7,11-12,16-17,19-20H,4,6,8-10H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyYTUGLFKQGOCZEF-UKKPGEIXSA-N
XLogP2.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The IUPAC name of (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene (CID 70517008) is (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene.
What is the SMILES notation for (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The canonical SMILES for (1R,2R)-8-methyl-1-propan-2-yl-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@@]2(C(C)C)[C@@H]2NCCNC12.
What is the InChIKey of (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
The InChIKey is YTUGLFKQGOCZEF-UKKPGEIXSA-N. The full InChI is InChI=1S/C18H27N3/c1-12(2)18-10-14-6-4-5-7-15(14)21(18)11-13(3)16-17(18)20-9-8-19-16/h5,7,11-12,16-17,19-20H,4,6,8-10H2,1-3H3/t16?,17-,18-/m1/s1.
What are the key properties of (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene?
(1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene has a molecular weight of 285.43 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-8-methyl-1-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene is sourced from PubChem (CID 70517008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).