6-imino-7-(3-methoxypropyl)-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

C23H30N6O4 — CID 3432225

IUPAC6-imino-7-(3-methoxypropyl)-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)c3nc2n1CCCOC
InChIInChI=1S/C23H30N6O4/c1-16-5-3-7-29-20(16)26-21-18(23(29)31)15-17(19(24)28(21)8-4-12-32-2)22(30)25-6-9-27-10-13-33-14-11-27/h3,5,7,15,24H,4,6,8-14H2,1-2H3,(H,25,30)/b24-19+
InChIKeyFXTVUEXHLQBUCI-LYBHJNIJSA-N
MW454.53 g/mol
LogP0.54
Rot. Bonds8

About 6-imino-7-(3-methoxypropyl)-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

6-imino-7-(3-methoxypropyl)-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 3432225) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-imino-7-(3-methoxypropyl)-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 Name6-imino-7-(3-methoxypropyl)-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 CID3432225
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name6-imino-7-(3-methoxypropyl)-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)c3nc2n1CCCOC
InChIInChI=1S/C23H30N6O4/c1-16-5-3-7-29-20(16)26-21-18(23(29)31)15-17(19(24)28(21)8-4-12-32-2)22(30)25-6-9-27-10-13-33-14-11-27/h3,5,7,15,24H,4,6,8-14H2,1-2H3,(H,25,30)/b24-19+
InChIKeyFXTVUEXHLQBUCI-LYBHJNIJSA-N
XLogP0.54
TPSA113.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-7-(3-methoxypropyl)-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 6-imino-7-(3-methoxypropyl)-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 3432225) is 6-imino-7-(3-methoxypropyl)-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 6-imino-7-(3-methoxypropyl)-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 6-imino-7-(3-methoxypropyl)-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)c3nc2n1CCCOC.
What is the InChIKey of 6-imino-7-(3-methoxypropyl)-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 FXTVUEXHLQBUCI-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-16-5-3-7-29-20(16)26-21-18(23(29)31)15-17(19(24)28(21)8-4-12-32-2)22(30)25-6-9-27-10-13-33-14-11-27/h3,5,7,15,24H,4,6,8-14H2,1-2H3,(H,25,30)/b24-19+.
What are the key properties of 6-imino-7-(3-methoxypropyl)-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?
6-imino-7-(3-methoxypropyl)-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 454.53 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-(3-methoxypropyl)-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 3432225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).