11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

C24H29N3O — CID 71008156

IUPAC11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C24H29N3O/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18/h6-11,20H,3-5,12-16H2,1-2H3
InChIKeyMBTRGAPHXCSHLV-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.68
Rot. Bonds4

About 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (PubChem CID 71008156) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.

Molecular Properties

Compound Name11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
PubChem CID71008156
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C24H29N3O/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18/h6-11,20H,3-5,12-16H2,1-2H3
InChIKeyMBTRGAPHXCSHLV-UHFFFAOYSA-N
XLogP4.68
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The IUPAC name of 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (CID 71008156) is 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.
What is the SMILES notation for 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The canonical SMILES for 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is COc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.
What is the InChIKey of 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The InChIKey is MBTRGAPHXCSHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18/h6-11,20H,3-5,12-16H2,1-2H3.
What are the key properties of 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene has a molecular weight of 375.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is sourced from PubChem (CID 71008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).