4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C26H34N4OS — CID 22163615

IUPAC4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1OC
InChIInChI=1S/C26H34N4OS/c1-4-5-6-7-8-9-10-11-14-20-17-22-25(21-15-12-13-16-23(21)31-3)27-18-24-29-28-19(2)30(24)26(22)32-20/h12-13,15-17H,4-11,14,18H2,1-3H3
InChIKeyNHGDGAGNFHVDBW-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.68
Rot. Bonds11

About 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 22163615) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID22163615
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1OC
InChIInChI=1S/C26H34N4OS/c1-4-5-6-7-8-9-10-11-14-20-17-22-25(21-15-12-13-16-23(21)31-3)27-18-24-29-28-19(2)30(24)26(22)32-20/h12-13,15-17H,4-11,14,18H2,1-3H3
InChIKeyNHGDGAGNFHVDBW-UHFFFAOYSA-N
XLogP6.68
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Related Compounds

13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163657
7-(3,4-dimethylphenyl)-13-methyl-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163671
4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163663
7-(2-chlorophenyl)-13-methyl-4-[4-[4-(2-methylpropyl)phenyl]butyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14721144
7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19866481
7-(2-chloro-3,4,5,6-tetradeuteriophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172874456
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003
7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851881
2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
CID 67727950
5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135493512
5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135423931

Frequently Asked Questions

What is the IUPAC name of 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 22163615) is 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1OC.
What is the InChIKey of 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is NHGDGAGNFHVDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-4-5-6-7-8-9-10-11-14-20-17-22-25(21-15-12-13-16-23(21)31-3)27-18-24-29-28-19(2)30(24)26(22)32-20/h12-13,15-17H,4-11,14,18H2,1-3H3.
What are the key properties of 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 450.65 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 22163615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).