6-imino-11-methyl-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

C22H20N6O2 — CID 1077386

IUPAC6-imino-11-methyl-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)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C22H20N6O2/c1-3-9-27-18(23)16(21(29)25-13-15-7-4-8-24-12-15)11-17-20(27)26-19-14(2)6-5-10-28(19)22(17)30/h3-8,10-12,23H,1,9,13H2,2H3,(H,25,29)/b23-18+
InChIKeyWPBZLQRKBPCAHU-PTGBLXJZSA-N
MW400.44 g/mol
LogP1.95
Rot. Bonds5

About 6-imino-11-methyl-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-11-methyl-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 1077386) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 6-imino-11-methyl-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-11-methyl-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 CID1077386
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name6-imino-11-methyl-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)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C22H20N6O2/c1-3-9-27-18(23)16(21(29)25-13-15-7-4-8-24-12-15)11-17-20(27)26-19-14(2)6-5-10-28(19)22(17)30/h3-8,10-12,23H,1,9,13H2,2H3,(H,25,29)/b23-18+
InChIKeyWPBZLQRKBPCAHU-PTGBLXJZSA-N
XLogP1.95
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.95
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-11-methyl-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-11-methyl-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 1077386) is 6-imino-11-methyl-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-11-methyl-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-11-methyl-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)n3cccc(C)c3nc2n1CC=C.
What is the InChIKey of 6-imino-11-methyl-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 WPBZLQRKBPCAHU-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-9-27-18(23)16(21(29)25-13-15-7-4-8-24-12-15)11-17-20(27)26-19-14(2)6-5-10-28(19)22(17)30/h3-8,10-12,23H,1,9,13H2,2H3,(H,25,29)/b23-18+.
What are the key properties of 6-imino-11-methyl-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-11-methyl-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 400.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-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 1077386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).