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

C21H20N6O2 — CID 1080193

IUPAC6-imino-2-oxo-7-propan-2-yl-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)n3ccccc3nc2n1C(C)C
InChIInChI=1S/C21H20N6O2/c1-13(2)27-18(22)15(20(28)24-12-14-6-5-8-23-11-14)10-16-19(27)25-17-7-3-4-9-26(17)21(16)29/h3-11,13,22H,12H2,1-2H3,(H,24,28)/b22-18+
InChIKeyKLYRDMZWYFCYKX-RELWKKBWSA-N
MW388.43 g/mol
LogP2.03
Rot. Bonds4

About 6-imino-2-oxo-7-propan-2-yl-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-propan-2-yl-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 1080193) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-imino-2-oxo-7-propan-2-yl-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-propan-2-yl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1080193
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name6-imino-2-oxo-7-propan-2-yl-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)n3ccccc3nc2n1C(C)C
InChIInChI=1S/C21H20N6O2/c1-13(2)27-18(22)15(20(28)24-12-14-6-5-8-23-11-14)10-16-19(27)25-17-7-3-4-9-26(17)21(16)29/h3-11,13,22H,12H2,1-2H3,(H,24,28)/b22-18+
InChIKeyKLYRDMZWYFCYKX-RELWKKBWSA-N
XLogP2.03
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-yl-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-propan-2-yl-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080193) is 6-imino-2-oxo-7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)n3ccccc3nc2n1C(C)C.
What is the InChIKey of 6-imino-2-oxo-7-propan-2-yl-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 KLYRDMZWYFCYKX-RELWKKBWSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13(2)27-18(22)15(20(28)24-12-14-6-5-8-23-11-14)10-16-19(27)25-17-7-3-4-9-26(17)21(16)29/h3-11,13,22H,12H2,1-2H3,(H,24,28)/b22-18+.
What are the key properties of 6-imino-2-oxo-7-propan-2-yl-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-propan-2-yl-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 388.43 g/mol, XLogP of 2.03, 4 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-propan-2-yl-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 1080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).