5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol

C21H17N3O2 — CID 136645500

IUPAC5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol
SMILESCOc1ccc(C2Nc3ccccc3-c3ccnn4ccc2c34)c(O)c1
InChIInChI=1S/C21H17N3O2/c1-26-13-6-7-16(19(25)12-13)20-17-9-11-24-21(17)15(8-10-22-24)14-4-2-3-5-18(14)23-20/h2-12,20,23,25H,1H3
InChIKeyQRHIZGUTSHZCQR-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.23
Rot. Bonds2

About 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol

5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol (PubChem CID 136645500) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol.

Molecular Properties

Compound Name5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol
PubChem CID136645500
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol
SMILESCOc1ccc(C2Nc3ccccc3-c3ccnn4ccc2c34)c(O)c1
InChIInChI=1S/C21H17N3O2/c1-26-13-6-7-16(19(25)12-13)20-17-9-11-24-21(17)15(8-10-22-24)14-4-2-3-5-18(14)23-20/h2-12,20,23,25H,1H3
InChIKeyQRHIZGUTSHZCQR-UHFFFAOYSA-N
XLogP4.23
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487
5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
CID 136645212
9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine
CID 136645686
5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol
CID 136645516
4-methoxy-2-(2-methylpyrazol-3-yl)phenol
CID 136869284
5-methoxy-2-[2-(3-methoxyphenyl)pyrazol-3-yl]phenol
CID 135520262
5-methoxy-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195842
methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate
CID 136645606
5-(3-methoxyphenyl)-N,N-di(propan-2-yl)-5,6-dihydrobenzo[f][2,7]naphthyridine-4-carboxamide
CID 10093304
2-(2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)-5-methoxyphenol
CID 3878015
5-methoxy-2-morpholin-3-ylphenol
CID 82612039
5-methoxy-2-[(3S)-morpholin-3-yl]phenol
CID 96773573

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol?
The IUPAC name of 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol (CID 136645500) is 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol.
What is the SMILES notation for 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol?
The canonical SMILES for 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol is COc1ccc(C2Nc3ccccc3-c3ccnn4ccc2c34)c(O)c1.
What is the InChIKey of 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol?
The InChIKey is QRHIZGUTSHZCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-26-13-6-7-16(19(25)12-13)20-17-9-11-24-21(17)15(8-10-22-24)14-4-2-3-5-18(14)23-20/h2-12,20,23,25H,1H3.
What are the key properties of 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol?
5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol has a molecular weight of 343.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(8,13,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)phenol is sourced from PubChem (CID 136645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).