11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C21H25N5O2 — CID 1434779

IUPAC11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCC4)c1
InChIInChI=1S/C21H25N5O2/c1-27-15-10-14(11-16(12-15)28-2)19-13-20-23-18-5-3-4-17(18)21(26(20)24-19)25-8-6-22-7-9-25/h10-13,22H,3-9H2,1-2H3
InChIKeyGXNRYGJIEUJTPG-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.31
Rot. Bonds4

About 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 1434779) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID1434779
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCC4)c1
InChIInChI=1S/C21H25N5O2/c1-27-15-10-14(11-16(12-15)28-2)19-13-20-23-18-5-3-4-17(18)21(26(20)24-19)25-8-6-22-7-9-25/h10-13,22H,3-9H2,1-2H3
InChIKeyGXNRYGJIEUJTPG-UHFFFAOYSA-N
XLogP2.31
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethoxyphenyl)-9-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 1441877
11-methyl-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82270592
11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1434776
1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
[2-(3-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]hydrazine
CID 82270516
4-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 1441348
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230152
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441230
5,6-dimethyl-7-piperazin-1-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 82270589
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441247
1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
CID 1441727

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 1434779) is 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is COc1cc(OC)cc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCC4)c1.
What is the InChIKey of 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is GXNRYGJIEUJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-27-15-10-14(11-16(12-15)28-2)19-13-20-23-18-5-3-4-17(18)21(26(20)24-19)25-8-6-22-7-9-25/h10-13,22H,3-9H2,1-2H3.
What are the key properties of 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 379.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 1434779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).