13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one

C19H20N6O4 — CID 135401172

IUPAC13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one
SMILES[H]/N=C1\N=C(N)c2c3c(c(=O)[nH]c2=N1)=CN(Cc1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C19H20N6O4/c1-27-12-4-9(5-13(28-2)15(12)29-3)6-25-7-10-11(8-25)18(26)23-17-14(10)16(20)22-19(21)24-17/h4-5,8H,6-7H2,1-3H3,(H4,20,21,22,23,24,26)
InChIKeyZFDOVNNZOAFLGV-UHFFFAOYSA-N
MW396.41 g/mol
LogP-0.57
Rot. Bonds5

About 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one

13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one (PubChem CID 135401172) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one.

Molecular Properties

Compound Name13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one
PubChem CID135401172
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one
SMILES[H]/N=C1\N=C(N)c2c3c(c(=O)[nH]c2=N1)=CN(Cc1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C19H20N6O4/c1-27-12-4-9(5-13(28-2)15(12)29-3)6-25-7-10-11(8-25)18(26)23-17-14(10)16(20)22-19(21)24-17/h4-5,8H,6-7H2,1-3H3,(H4,20,21,22,23,24,26)
InChIKeyZFDOVNNZOAFLGV-UHFFFAOYSA-N
XLogP-0.57
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one?
The IUPAC name of 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one (CID 135401172) is 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one.
What is the SMILES notation for 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one?
The canonical SMILES for 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one is [H]/N=C1\N=C(N)c2c3c(c(=O)[nH]c2=N1)=CN(Cc1cc(OC)c(OC)c(OC)c1)C3.
What is the InChIKey of 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one?
The InChIKey is ZFDOVNNZOAFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-27-12-4-9(5-13(28-2)15(12)29-3)6-25-7-10-11(8-25)18(26)23-17-14(10)16(20)22-19(21)24-17/h4-5,8H,6-7H2,1-3H3,(H4,20,21,22,23,24,26).
What are the key properties of 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one?
13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one has a molecular weight of 396.41 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-imino-4-[(3,4,5-trimethoxyphenyl)methyl]-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one is sourced from PubChem (CID 135401172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).