2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane

C37H39N7O3 — CID 159496978

IUPAC2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane
SMILESC.CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32
InChIInChI=1S/C19H20N4O.C17H15N3O2.CH4/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24;21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22;/h3-9H,10-12H2,1-2H3,(H,20,24);1-7,21H,8-10H2,(H,18,22);1H4
InChIKeyLYXDXPRSMYWRGT-UHFFFAOYSA-N
MW629.77 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane

2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane (PubChem CID 159496978) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane
PubChem CID159496978
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC Name2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane
SMILESC.CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32
InChIInChI=1S/C19H20N4O.C17H15N3O2.CH4/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24;21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22;/h3-9H,10-12H2,1-2H3,(H,20,24);1-7,21H,8-10H2,(H,18,22);1H4
InChIKeyLYXDXPRSMYWRGT-UHFFFAOYSA-N
XLogP5.08
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane with MolForge

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Related Compounds

2-[4-(Hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 10990023
1-(3-Hydroxymethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
CID 11044567
Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
4-[[1-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 44433641
4-[[1-[[1-[2-(Dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 44433647
4-[1-[3-(3-Methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 141483212
4-[1-[3-(2-Methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 155558997
2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
CID 20779876
2-[4-[[7-(Benzylcarbamoyl)-2-ethoxybenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 90668165
2-[4-(Diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548510
6-Fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548527
6-Fluoro-2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane?
The IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane (CID 159496978) is 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane is C.CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane?
The InChIKey is LYXDXPRSMYWRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C17H15N3O2.CH4/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24;21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22;/h3-9H,10-12H2,1-2H3,(H,20,24);1-7,21H,8-10H2,(H,18,22);1H4.
What are the key properties of 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane?
2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane has a molecular weight of 629.77 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane is sourced from PubChem (CID 159496978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).