6-imino-11-methyl-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

C19H22N6O3 — CID 1077444

IUPAC6-imino-11-methyl-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(N)=O)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C19H22N6O3/c1-12-3-2-4-25-17(12)22-18-14(19(25)27)11-13(16(21)26)15(20)24(18)6-5-23-7-9-28-10-8-23/h2-4,11,20H,5-10H2,1H3,(H2,21,26)/b20-15+
InChIKeySQADILXUYFYXCF-HMMYKYKNSA-N
MW382.42 g/mol
LogP-0.13
Rot. Bonds4

About 6-imino-11-methyl-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-11-methyl-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 1077444) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-imino-11-methyl-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-11-methyl-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 CID1077444
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name6-imino-11-methyl-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(N)=O)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C19H22N6O3/c1-12-3-2-4-25-17(12)22-18-14(19(25)27)11-13(16(21)26)15(20)24(18)6-5-23-7-9-28-10-8-23/h2-4,11,20H,5-10H2,1H3,(H2,21,26)/b20-15+
InChIKeySQADILXUYFYXCF-HMMYKYKNSA-N
XLogP-0.13
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.13
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-11-methyl-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-11-methyl-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 1077444) is 6-imino-11-methyl-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-11-methyl-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-11-methyl-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(N)=O)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1.
What is the InChIKey of 6-imino-11-methyl-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 SQADILXUYFYXCF-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12-3-2-4-25-17(12)22-18-14(19(25)27)11-13(16(21)26)15(20)24(18)6-5-23-7-9-28-10-8-23/h2-4,11,20H,5-10H2,1H3,(H2,21,26)/b20-15+.
What are the key properties of 6-imino-11-methyl-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-11-methyl-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 382.42 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-11-methyl-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 1077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).