7-ethyl-6-imino-11-methyl-N-(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

C21H26N6O3 — CID 1077482

IUPAC7-ethyl-6-imino-11-methyl-N-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC
InChIInChI=1S/C21H26N6O3/c1-3-26-17(22)15(20(28)23-6-8-25-9-11-30-12-10-25)13-16-19(26)24-18-14(2)5-4-7-27(18)21(16)29/h4-5,7,13,22H,3,6,8-12H2,1-2H3,(H,23,28)/b22-17+
InChIKeyARFSPLHGBKDGRM-OQKWZONESA-N
MW410.48 g/mol
LogP0.52
Rot. Bonds5

About 7-ethyl-6-imino-11-methyl-N-(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

7-ethyl-6-imino-11-methyl-N-(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 1077482) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 7-ethyl-6-imino-11-methyl-N-(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 Name7-ethyl-6-imino-11-methyl-N-(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 CID1077482
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name7-ethyl-6-imino-11-methyl-N-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC
InChIInChI=1S/C21H26N6O3/c1-3-26-17(22)15(20(28)23-6-8-25-9-11-30-12-10-25)13-16-19(26)24-18-14(2)5-4-7-27(18)21(16)29/h4-5,7,13,22H,3,6,8-12H2,1-2H3,(H,23,28)/b22-17+
InChIKeyARFSPLHGBKDGRM-OQKWZONESA-N
XLogP0.52
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.52
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 7-ethyl-6-imino-11-methyl-N-(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 7-ethyl-6-imino-11-methyl-N-(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 1077482) is 7-ethyl-6-imino-11-methyl-N-(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 7-ethyl-6-imino-11-methyl-N-(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 7-ethyl-6-imino-11-methyl-N-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1CC.
What is the InChIKey of 7-ethyl-6-imino-11-methyl-N-(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 ARFSPLHGBKDGRM-OQKWZONESA-N. The full InChI is InChI=1S/C21H26N6O3/c1-3-26-17(22)15(20(28)23-6-8-25-9-11-30-12-10-25)13-16-19(26)24-18-14(2)5-4-7-27(18)21(16)29/h4-5,7,13,22H,3,6,8-12H2,1-2H3,(H,23,28)/b22-17+.
What are the key properties of 7-ethyl-6-imino-11-methyl-N-(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?
7-ethyl-6-imino-11-methyl-N-(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 410.48 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-imino-11-methyl-N-(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 1077482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).