6-imino-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

C21H24N6O3 — CID 1077395

IUPAC6-imino-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)n3ccccc3nc2n1CC=C
InChIInChI=1S/C21H24N6O3/c1-2-7-27-18(22)15(20(28)23-6-9-25-10-12-30-13-11-25)14-16-19(27)24-17-5-3-4-8-26(17)21(16)29/h2-5,8,14,22H,1,6-7,9-13H2,(H,23,28)/b22-18+
InChIKeyBFKJCNAUCRLLCO-RELWKKBWSA-N
MW408.46 g/mol
LogP0.38
Rot. Bonds6

About 6-imino-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-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 1077395) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-imino-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-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 CID1077395
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name6-imino-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)n3ccccc3nc2n1CC=C
InChIInChI=1S/C21H24N6O3/c1-2-7-27-18(22)15(20(28)23-6-9-25-10-12-30-13-11-25)14-16-19(27)24-17-5-3-4-8-26(17)21(16)29/h2-5,8,14,22H,1,6-7,9-13H2,(H,23,28)/b22-18+
InChIKeyBFKJCNAUCRLLCO-RELWKKBWSA-N
XLogP0.38
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.38
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-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-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 1077395) is 6-imino-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-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-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)n3ccccc3nc2n1CC=C.
What is the InChIKey of 6-imino-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 BFKJCNAUCRLLCO-RELWKKBWSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-2-7-27-18(22)15(20(28)23-6-9-25-10-12-30-13-11-25)14-16-19(27)24-17-5-3-4-8-26(17)21(16)29/h2-5,8,14,22H,1,6-7,9-13H2,(H,23,28)/b22-18+.
What are the key properties of 6-imino-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-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 408.46 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-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 1077395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).