6-imino-N-(3-methoxypropyl)-11-methyl-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

C20H23N5O3 — CID 2929050

IUPAC6-imino-N-(3-methoxypropyl)-11-methyl-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)NCCCOC)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C20H23N5O3/c1-4-9-24-16(21)14(19(26)22-8-6-11-28-3)12-15-18(24)23-17-13(2)7-5-10-25(17)20(15)27/h4-5,7,10,12,21H,1,6,8-9,11H2,2-3H3,(H,22,26)/b21-16+
InChIKeyQBNFLGUHTKBXSS-LTGZKZEYSA-N
MW381.44 g/mol
LogP1.39
Rot. Bonds7

About 6-imino-N-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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 2929050) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-imino-N-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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 CID2929050
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-imino-N-(3-methoxypropyl)-11-methyl-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)NCCCOC)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C20H23N5O3/c1-4-9-24-16(21)14(19(26)22-8-6-11-28-3)12-15-18(24)23-17-13(2)7-5-10-25(17)20(15)27/h4-5,7,10,12,21H,1,6,8-9,11H2,2-3H3,(H,22,26)/b21-16+
InChIKeyQBNFLGUHTKBXSS-LTGZKZEYSA-N
XLogP1.39
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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 2929050) is 6-imino-N-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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)NCCCOC)cc2c(=O)n3cccc(C)c3nc2n1CC=C.
What is the InChIKey of 6-imino-N-(3-methoxypropyl)-11-methyl-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 QBNFLGUHTKBXSS-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-4-9-24-16(21)14(19(26)22-8-6-11-28-3)12-15-18(24)23-17-13(2)7-5-10-25(17)20(15)27/h4-5,7,10,12,21H,1,6,8-9,11H2,2-3H3,(H,22,26)/b21-16+.
What are the key properties of 6-imino-N-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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 381.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-(3-methoxypropyl)-11-methyl-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 2929050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).