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

C19H21N5O2 — CID 3151361

IUPAC6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C19H21N5O2/c1-4-8-21-18(25)13-11-14-17(23(9-5-2)15(13)20)22-16-12(3)7-6-10-24(16)19(14)26/h4,6-7,10-11,20H,1,5,8-9H2,2-3H3,(H,21,25)/b20-15+
InChIKeyHWCZZODUOHAWHN-HMMYKYKNSA-N
MW351.41 g/mol
LogP1.76
Rot. Bonds5

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

6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151361) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-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-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151361
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C19H21N5O2/c1-4-8-21-18(25)13-11-14-17(23(9-5-2)15(13)20)22-16-12(3)7-6-10-24(16)19(14)26/h4,6-7,10-11,20H,1,5,8-9H2,2-3H3,(H,21,25)/b20-15+
InChIKeyHWCZZODUOHAWHN-HMMYKYKNSA-N
XLogP1.76
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-oxo-N-prop-2-enyl-7-propyl-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-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151361) is 6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-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-2-oxo-N-prop-2-enyl-7-propyl-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-2-oxo-N-prop-2-enyl-7-propyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is HWCZZODUOHAWHN-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-8-21-18(25)13-11-14-17(23(9-5-2)15(13)20)22-16-12(3)7-6-10-24(16)19(14)26/h4,6-7,10-11,20H,1,5,8-9H2,2-3H3,(H,21,25)/b20-15+.
What are the key properties of 6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3151361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).