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

C27H31N3 — CID 123413354

IUPAC8,8-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
SMILESCCC1(CC)CC(C)C2N(c3ccccc3C)c3cccnc3N2c2ccccc21
InChIInChI=1S/C27H31N3/c1-5-27(6-2)18-20(4)26-29(22-14-9-7-12-19(22)3)24-16-11-17-28-25(24)30(26)23-15-10-8-13-21(23)27/h7-17,20,26H,5-6,18H2,1-4H3
InChIKeyWINFLVIUSHPDDO-UHFFFAOYSA-N
MW397.57 g/mol
LogP7.10
Rot. Bonds3

About 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

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 (PubChem CID 123413354) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-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
PubChem CID123413354
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name8,8-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
SMILESCCC1(CC)CC(C)C2N(c3ccccc3C)c3cccnc3N2c2ccccc21
InChIInChI=1S/C27H31N3/c1-5-27(6-2)18-20(4)26-29(22-14-9-7-12-19(22)3)24-16-11-17-28-25(24)30(26)23-15-10-8-13-21(23)27/h7-17,20,26H,5-6,18H2,1-4H3
InChIKeyWINFLVIUSHPDDO-UHFFFAOYSA-N
XLogP7.10
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
2-ethyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,2'-adamantane]
CID 137458212
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
(2S)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 118083763
2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-3-amine
CID 155394624
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
(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 118084606
2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 144714038
5,5-diethyl-7-(2-methyl-4-phenylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
CID 166829359
(2S)-1-(4-tert-butylphenyl)-2-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 176756518
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC(C)C2N(c3ccccc3C)c3cccnc3N2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is WINFLVIUSHPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-5-27(6-2)18-20(4)26-29(22-14-9-7-12-19(22)3)24-16-11-17-28-25(24)30(26)23-15-10-8-13-21(23)27/h7-17,20,26H,5-6,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 397.57 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123413354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).