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

C21H18N6O2 — CID 1077385

IUPAC6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC=C
InChIInChI=1S/C21H18N6O2/c1-2-9-27-18(22)15(20(28)24-13-14-6-5-8-23-12-14)11-16-19(27)25-17-7-3-4-10-26(17)21(16)29/h2-8,10-12,22H,1,9,13H2,(H,24,28)/b22-18+
InChIKeyXWMADWFYMIZCSA-RELWKKBWSA-N
MW386.42 g/mol
LogP1.64
Rot. Bonds5

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

6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077385) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077385
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC=C
InChIInChI=1S/C21H18N6O2/c1-2-9-27-18(22)15(20(28)24-13-14-6-5-8-23-12-14)11-16-19(27)25-17-7-3-4-10-26(17)21(16)29/h2-8,10-12,22H,1,9,13H2,(H,24,28)/b22-18+
InChIKeyXWMADWFYMIZCSA-RELWKKBWSA-N
XLogP1.64
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077385) is 6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-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)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC=C.
What is the InChIKey of 6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is XWMADWFYMIZCSA-RELWKKBWSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-2-9-27-18(22)15(20(28)24-13-14-6-5-8-23-12-14)11-16-19(27)25-17-7-3-4-10-26(17)21(16)29/h2-8,10-12,22H,1,9,13H2,(H,24,28)/b22-18+.
What are the key properties of 6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2-oxo-7-prop-2-enyl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).