(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

C18H27N3 — CID 22828639

IUPAC(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
SMILESCC1=CN2C3=C(CCC=C3)C[C@H]2[C@H]2C1NCCN2C(C)C
InChIInChI=1S/C18H27N3/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3/t16-,17?,18-/m0/s1
InChIKeyWFKOSVNAEJAZJV-RGBJRUIASA-N
MW285.43 g/mol
LogP2.63
Rot. Bonds1

About (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

(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 (PubChem CID 22828639) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22828639
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(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
SMILESCC1=CN2C3=C(CCC=C3)C[C@H]2[C@H]2C1NCCN2C(C)C
InChIInChI=1S/C18H27N3/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3/t16-,17?,18-/m0/s1
InChIKeyWFKOSVNAEJAZJV-RGBJRUIASA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CN2C3=C(CCC=C3)C[C@H]2[C@H]2C1NCCN2C(C)C.
What is the InChIKey of (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?
The InChIKey is WFKOSVNAEJAZJV-RGBJRUIASA-N. The full InChI is InChI=1S/C18H27N3/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3/t16-,17?,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 285.43 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22828639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).