2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid

C19H22N3O5P — CID 138741061

IUPAC2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
SMILESCNCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=P(O)(O)O
InChIInChI=1S/C19H19N3O.H3O4P/c1-20-11-12-5-7-13(8-6-12)18-14-9-10-21-19(23)15-3-2-4-16(22-18)17(14)15;1-5(2,3)4/h2-8,20,22H,9-11H2,1H3,(H,21,23);(H3,1,2,3,4)
InChIKeyJQKMLSNLCLOHBK-UHFFFAOYSA-N
MW403.38 g/mol
LogP1.91
Rot. Bonds3

About 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid

2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid (PubChem CID 138741061) has the molecular formula C19H22N3O5P and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
PubChem CID138741061
Molecular FormulaC19H22N3O5P
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
SMILESCNCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=P(O)(O)O
InChIInChI=1S/C19H19N3O.H3O4P/c1-20-11-12-5-7-13(8-6-12)18-14-9-10-21-19(23)15-3-2-4-16(22-18)17(14)15;1-5(2,3)4/h2-8,20,22H,9-11H2,1H3,(H,21,23);(H3,1,2,3,4)
InChIKeyJQKMLSNLCLOHBK-UHFFFAOYSA-N
XLogP1.91
TPSA134.68 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid?
The IUPAC name of 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid (CID 138741061) is 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid.
What is the SMILES notation for 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid?
The canonical SMILES for 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid is CNCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=P(O)(O)O.
What is the InChIKey of 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid?
The InChIKey is JQKMLSNLCLOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.H3O4P/c1-20-11-12-5-7-13(8-6-12)18-14-9-10-21-19(23)15-3-2-4-16(22-18)17(14)15;1-5(2,3)4/h2-8,20,22H,9-11H2,1H3,(H,21,23);(H3,1,2,3,4).
What are the key properties of 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid?
2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid has a molecular weight of 403.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid is sourced from PubChem (CID 138741061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).