19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol

C25H34N4O2 — CID 134145489

IUPAC19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
SMILESCOc1ccccc1-c1cn2c3nc(ncc13)NCCCCCCCC(O)CCCC2
InChIInChI=1S/C25H34N4O2/c1-31-23-14-7-6-13-20(23)22-18-29-16-10-8-12-19(30)11-5-3-2-4-9-15-26-25-27-17-21(22)24(29)28-25/h6-7,13-14,17-19,30H,2-5,8-12,15-16H2,1H3,(H,26,27,28)
InChIKeyILONTPDVQVKFCL-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.40
Rot. Bonds2

About 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol

19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol (PubChem CID 134145489) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol.

Molecular Properties

Compound Name19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
PubChem CID134145489
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
SMILESCOc1ccccc1-c1cn2c3nc(ncc13)NCCCCCCCC(O)CCCC2
InChIInChI=1S/C25H34N4O2/c1-31-23-14-7-6-13-20(23)22-18-29-16-10-8-12-19(30)11-5-3-2-4-9-15-26-25-27-17-21(22)24(29)28-25/h6-7,13-14,17-19,30H,2-5,8-12,15-16H2,1H3,(H,26,27,28)
InChIKeyILONTPDVQVKFCL-UHFFFAOYSA-N
XLogP5.40
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The IUPAC name of 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol (CID 134145489) is 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol.
What is the SMILES notation for 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The canonical SMILES for 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol is COc1ccccc1-c1cn2c3nc(ncc13)NCCCCCCCC(O)CCCC2.
What is the InChIKey of 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The InChIKey is ILONTPDVQVKFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-31-23-14-7-6-13-20(23)22-18-29-16-10-8-12-19(30)11-5-3-2-4-9-15-26-25-27-17-21(22)24(29)28-25/h6-7,13-14,17-19,30H,2-5,8-12,15-16H2,1H3,(H,26,27,28).
What are the key properties of 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol has a molecular weight of 422.57 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-methoxyphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol is sourced from PubChem (CID 134145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).