(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

C21H33N3 — CID 18597965

IUPAC(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
SMILESCCCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C21H33N3/c1-5-10-22-11-12-23(15(2)3)21-19-13-17-8-6-7-9-18(17)24(19)14-16(4)20(21)22/h7,9,14-15,19-21H,5-6,8,10-13H2,1-4H3/t19-,20?,21-/m0/s1
InChIKeyMESQRBYSAXFBNT-YSTUSHMSSA-N
MW327.52 g/mol
LogP3.76
Rot. Bonds3

About (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

(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 (PubChem CID 18597965) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18597965
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name(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
SMILESCCCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21
InChIInChI=1S/C21H33N3/c1-5-10-22-11-12-23(15(2)3)21-19-13-17-8-6-7-9-18(17)24(19)14-16(4)20(21)22/h7,9,14-15,19-21H,5-6,8,10-13H2,1-4H3/t19-,20?,21-/m0/s1
InChIKeyMESQRBYSAXFBNT-YSTUSHMSSA-N
XLogP3.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1CCN(C(C)C)[C@@H]2C1C(C)=CN1C3=C(CCC=C3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MESQRBYSAXFBNT-YSTUSHMSSA-N. The full InChI is InChI=1S/C21H33N3/c1-5-10-22-11-12-23(15(2)3)21-19-13-17-8-6-7-9-18(17)24(19)14-16(4)20(21)22/h7,9,14-15,19-21H,5-6,8,10-13H2,1-4H3/t19-,20?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18597965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).