7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione

C20H17N3O3 — CID 86714566

IUPAC7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
SMILESCN(C)c1ccc(CN2C(=O)c3ccnc4c(O)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H17N3O3/c1-22(2)13-5-3-12(4-6-13)11-23-19(25)14-7-8-16(24)18-17(14)15(20(23)26)9-10-21-18/h3-10,24H,11H2,1-2H3
InChIKeyOVZMSMCOZUTAQD-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.80
Rot. Bonds3

About 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione

7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione (PubChem CID 86714566) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione.

Molecular Properties

Compound Name7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
PubChem CID86714566
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
SMILESCN(C)c1ccc(CN2C(=O)c3ccnc4c(O)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H17N3O3/c1-22(2)13-5-3-12(4-6-13)11-23-19(25)14-7-8-16(24)18-17(14)15(20(23)26)9-10-21-18/h3-10,24H,11H2,1-2H3
InChIKeyOVZMSMCOZUTAQD-UHFFFAOYSA-N
XLogP2.80
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxyethyl)-12-methoxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
CID 132534945
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3673653
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9304258
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 20867022
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596332
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
2-[(4-fluorophenyl)methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 20866740

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The IUPAC name of 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione (CID 86714566) is 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione.
What is the SMILES notation for 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The canonical SMILES for 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione is CN(C)c1ccc(CN2C(=O)c3ccnc4c(O)ccc(c34)C2=O)cc1.
What is the InChIKey of 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
The InChIKey is OVZMSMCOZUTAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-22(2)13-5-3-12(4-6-13)11-23-19(25)14-7-8-16(24)18-17(14)15(20(23)26)9-10-21-18/h3-10,24H,11H2,1-2H3.
What are the key properties of 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione?
7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione has a molecular weight of 347.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)phenyl]methyl]-12-hydroxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione is sourced from PubChem (CID 86714566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).