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

C22H26N6O3 — CID 1077396

IUPAC6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C22H26N6O3/c1-3-7-27-18(23)16(21(29)24-6-9-26-10-12-31-13-11-26)14-17-20(27)25-19-15(2)5-4-8-28(19)22(17)30/h3-5,8,14,23H,1,6-7,9-13H2,2H3,(H,24,29)/b23-18+
InChIKeyWTTBTSHQZVSWNV-PTGBLXJZSA-N
MW422.49 g/mol
LogP0.69
Rot. Bonds6

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

6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077396) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077396
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C22H26N6O3/c1-3-7-27-18(23)16(21(29)24-6-9-26-10-12-31-13-11-26)14-17-20(27)25-19-15(2)5-4-8-28(19)22(17)30/h3-5,8,14,23H,1,6-7,9-13H2,2H3,(H,24,29)/b23-18+
InChIKeyWTTBTSHQZVSWNV-PTGBLXJZSA-N
XLogP0.69
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077396) is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC=C.
What is the InChIKey of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is WTTBTSHQZVSWNV-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-7-27-18(23)16(21(29)24-6-9-26-10-12-31-13-11-26)14-17-20(27)25-19-15(2)5-4-8-28(19)22(17)30/h3-5,8,14,23H,1,6-7,9-13H2,2H3,(H,24,29)/b23-18+.
What are the key properties of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).