8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C25H33N3 — CID 123759980

IUPAC8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1(CC)c2ccccc2N2c3ncccc3N(C(C)C)C2C1(CC)CC
InChIInChI=1S/C25H33N3/c1-7-24(8-2)19-14-11-12-15-20(19)28-22-21(16-13-17-26-22)27(18(5)6)23(28)25(24,9-3)10-4/h7,11-18,23H,1,8-10H2,2-6H3
InChIKeyAEBZVLXOCNBQAP-UHFFFAOYSA-N
MW375.56 g/mol
LogP6.43
Rot. Bonds5

About 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 123759980) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID123759980
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1(CC)c2ccccc2N2c3ncccc3N(C(C)C)C2C1(CC)CC
InChIInChI=1S/C25H33N3/c1-7-24(8-2)19-14-11-12-15-20(19)28-22-21(16-13-17-26-22)27(18(5)6)23(28)25(24,9-3)10-4/h7,11-18,23H,1,8-10H2,2-6H3
InChIKeyAEBZVLXOCNBQAP-UHFFFAOYSA-N
XLogP6.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Related Compounds

8-ethenyl-8,9-diethyl-9-methyl-11-phenyl-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123689717
8,8,9-triethyl-9-methyl-11-propan-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123482933
9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 129305084
(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 118084606
8,8-diethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123254423
8,9-diethyl-8,9,11-trimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123524781
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 138752032
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
quinoline;2,3,3-trimethyl-1-propan-2-yl-2H-indole
CID 174353114
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 137410585

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 123759980) is 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1(CC)c2ccccc2N2c3ncccc3N(C(C)C)C2C1(CC)CC.
What is the InChIKey of 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is AEBZVLXOCNBQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3/c1-7-24(8-2)19-14-11-12-15-20(19)28-22-21(16-13-17-26-22)27(18(5)6)23(28)25(24,9-3)10-4/h7,11-18,23H,1,8-10H2,2-6H3.
What are the key properties of 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 375.56 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 123759980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).