6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H24N6O3 — CID 1050193

IUPAC6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C20H24N6O3/c1-13-4-3-5-26-17(13)23-18-15(20(26)28)12-14(19(27)22-2)16(21)25(18)7-6-24-8-10-29-11-9-24/h3-5,12,21H,6-11H2,1-2H3,(H,22,27)/b21-16+
InChIKeyXZQFGZLMADGJDK-LTGZKZEYSA-N
MW396.45 g/mol
LogP0.13
Rot. Bonds4

About 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1050193) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1050193
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C20H24N6O3/c1-13-4-3-5-26-17(13)23-18-15(20(26)28)12-14(19(27)22-2)16(21)25(18)7-6-24-8-10-29-11-9-24/h3-5,12,21H,6-11H2,1-2H3,(H,22,27)/b21-16+
InChIKeyXZQFGZLMADGJDK-LTGZKZEYSA-N
XLogP0.13
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1050193) is 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1.
What is the InChIKey of 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is XZQFGZLMADGJDK-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-4-3-5-26-17(13)23-18-15(20(26)28)12-14(19(27)22-2)16(21)25(18)7-6-24-8-10-29-11-9-24/h3-5,12,21H,6-11H2,1-2H3,(H,22,27)/b21-16+.
What are the key properties of 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1050193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).