13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C26H21N5O2 — CID 46842281

IUPAC13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(-n5ccnc5)cn4c32)cc1
InChIInChI=1S/C26H21N5O2/c1-33-20-9-6-18(7-10-20)12-14-30-25-24(21-4-2-3-5-22(21)26(30)32)28-23-11-8-19(16-31(23)25)29-15-13-27-17-29/h2-11,13,15-17H,12,14H2,1H3
InChIKeyXGXXRQSIWYVFMW-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.24
Rot. Bonds5

About 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46842281) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842281
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(-n5ccnc5)cn4c32)cc1
InChIInChI=1S/C26H21N5O2/c1-33-20-9-6-18(7-10-20)12-14-30-25-24(21-4-2-3-5-22(21)26(30)32)28-23-11-8-19(16-31(23)25)29-15-13-27-17-29/h2-11,13,15-17H,12,14H2,1H3
InChIKeyXGXXRQSIWYVFMW-UHFFFAOYSA-N
XLogP4.24
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842281) is 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is COc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(-n5ccnc5)cn4c32)cc1.
What is the InChIKey of 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is XGXXRQSIWYVFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-33-20-9-6-18(7-10-20)12-14-30-25-24(21-4-2-3-5-22(21)26(30)32)28-23-11-8-19(16-31(23)25)29-15-13-27-17-29/h2-11,13,15-17H,12,14H2,1H3.
What are the key properties of 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 435.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imidazol-1-yl-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46842281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).