5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene

C21H17N3O — CID 59490743

IUPAC5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)Cc2ccccc2-4)cc1
InChIInChI=1S/C21H17N3O/c1-25-17-8-6-14(7-9-17)13-24-21-19(12-23-24)20-16(11-22-21)10-15-4-2-3-5-18(15)20/h2-9,11-12H,10,13H2,1H3
InChIKeyTZRNJWFBBYRHBQ-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.06
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene

5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene (PubChem CID 59490743) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene
PubChem CID59490743
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)Cc2ccccc2-4)cc1
InChIInChI=1S/C21H17N3O/c1-25-17-8-6-14(7-9-17)13-24-21-19(12-23-24)20-16(11-22-21)10-15-4-2-3-5-18(15)20/h2-9,11-12H,10,13H2,1H3
InChIKeyTZRNJWFBBYRHBQ-UHFFFAOYSA-N
XLogP4.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,7-bis[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490448
7-(benzenesulfonyl)-3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490619
14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
CID 158526453
3-[(4-methoxyphenyl)methyl]-N-phenyl-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490566
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 59398527
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
6-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 150500294
3-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-yl-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-amine
CID 59490375
10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2015946
3,5-bis(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19587078
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31116432

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene (CID 59490743) is 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene is COc1ccc(Cn2ncc3c4c(cnc32)Cc2ccccc2-4)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene?
The InChIKey is TZRNJWFBBYRHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-25-17-8-6-14(7-9-17)13-24-21-19(12-23-24)20-16(11-22-21)10-15-4-2-3-5-18(15)20/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene?
5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene has a molecular weight of 327.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-4,5,7-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaene is sourced from PubChem (CID 59490743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).