10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C24H32N4O2 — CID 2768309

IUPAC10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21
InChIInChI=1S/C24H32N4O2/c1-5-6-7-8-9-13-27-14-12-19-17(2)26-23-20(16-25-28(23)24(19)27)18-10-11-21(29-3)22(15-18)30-4/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyLFORMMVSWCSJJS-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.05
Rot. Bonds9

About 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 2768309) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID2768309
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21
InChIInChI=1S/C24H32N4O2/c1-5-6-7-8-9-13-27-14-12-19-17(2)26-23-20(16-25-28(23)24(19)27)18-10-11-21(29-3)22(15-18)30-4/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyLFORMMVSWCSJJS-UHFFFAOYSA-N
XLogP5.05
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 3347631
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 50804241
[3-(3,4-dimethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 43865320
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503424
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
3-(3,4-dimethoxyphenyl)-5-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46944955
4-(3,4-dimethoxyphenyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidine
CID 121494736
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
3-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 141199628

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 2768309) is 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCCCCCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is LFORMMVSWCSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-5-6-7-8-9-13-27-14-12-19-17(2)26-23-20(16-25-28(23)24(19)27)18-10-11-21(29-3)22(15-18)30-4/h10-11,15-16H,5-9,12-14H2,1-4H3.
What are the key properties of 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 408.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 2768309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).