11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione

C22H23N5O2 — CID 131670371

IUPAC11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(Cc4cccnc4)CC32)cc1
InChIInChI=1S/C22H23N5O2/c1-15-4-6-16(7-5-15)11-27-22(29)21(28)26-13-18-12-25(14-19(18)20(26)24-27)10-17-3-2-8-23-9-17/h2-9,18-19H,10-14H2,1H3
InChIKeyAVCSKQHIGXZHDQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.39
Rot. Bonds4

About 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione

11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione (PubChem CID 131670371) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione.

Molecular Properties

Compound Name11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
PubChem CID131670371
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(Cc4cccnc4)CC32)cc1
InChIInChI=1S/C22H23N5O2/c1-15-4-6-16(7-5-15)11-27-22(29)21(28)26-13-18-12-25(14-19(18)20(26)24-27)10-17-3-2-8-23-9-17/h2-9,18-19H,10-14H2,1H3
InChIKeyAVCSKQHIGXZHDQ-UHFFFAOYSA-N
XLogP1.39
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155836547
11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155861005
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669945
3-[(3-chloro-4-methylpyrrolidin-1-yl)methyl]pyridine
CID 131185945
(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124802300
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42864220
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326

Frequently Asked Questions

What is the IUPAC name of 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The IUPAC name of 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione (CID 131670371) is 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione.
What is the SMILES notation for 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The canonical SMILES for 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione is Cc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(Cc4cccnc4)CC32)cc1.
What is the InChIKey of 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The InChIKey is AVCSKQHIGXZHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-4-6-16(7-5-15)11-27-22(29)21(28)26-13-18-12-25(14-19(18)20(26)24-27)10-17-3-2-8-23-9-17/h2-9,18-19H,10-14H2,1H3.
What are the key properties of 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione has a molecular weight of 389.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione is sourced from PubChem (CID 131670371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).