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

C23H32N4 — CID 123482933

IUPAC8,8,9-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
SMILESCCC1(CC)c2ccccc2N2c3nccnc3N(C(C)C)C2C1(C)CC
InChIInChI=1S/C23H32N4/c1-7-22(6)21-26(16(4)5)19-20(25-15-14-24-19)27(21)18-13-11-10-12-17(18)23(22,8-2)9-3/h10-16,21H,7-9H2,1-6H3
InChIKeyJZHYQJNXTGZNND-UHFFFAOYSA-N
MW364.54 g/mol
LogP5.66
Rot. Bonds4

About 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

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 (PubChem CID 123482933) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8,9-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
PubChem CID123482933
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC Name8,8,9-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
SMILESCCC1(CC)c2ccccc2N2c3nccnc3N(C(C)C)C2C1(C)CC
InChIInChI=1S/C23H32N4/c1-7-22(6)21-26(16(4)5)19-20(25-15-14-24-19)27(21)18-13-11-10-12-17(18)23(22,8-2)9-3/h10-16,21H,7-9H2,1-6H3
InChIKeyJZHYQJNXTGZNND-UHFFFAOYSA-N
XLogP5.66
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 144936213
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123389102
9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
CID 123766754
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
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
8,9,9-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
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
8,9-diethyl-13-propan-2-yl-1,13,15,18-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123896832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)c2ccccc2N2c3nccnc3N(C(C)C)C2C1(C)CC.
What is the InChIKey of 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?
The InChIKey is JZHYQJNXTGZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4/c1-7-22(6)21-26(16(4)5)19-20(25-15-14-24-19)27(21)18-13-11-10-12-17(18)23(22,8-2)9-3/h10-16,21H,7-9H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 364.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).