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

C24H24N6O3 — CID 652081

IUPAC6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(23(31)27-13-17-7-4-10-33-17)20(25)30(22)14-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/b25-20+
InChIKeyAFJDCYRFFYKKSA-LKUDQCMESA-N
MW444.50 g/mol
LogP1.79
Rot. Bonds5

About 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 652081) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID652081
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(23(31)27-13-17-7-4-10-33-17)20(25)30(22)14-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/b25-20+
InChIKeyAFJDCYRFFYKKSA-LKUDQCMESA-N
XLogP1.79
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 652081) is 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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 AFJDCYRFFYKKSA-LKUDQCMESA-N. The full InChI is InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(23(31)27-13-17-7-4-10-33-17)20(25)30(22)14-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/b25-20+.
What are the key properties of 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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-N-(oxolan-2-ylmethyl)-7-(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 444.50 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(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 652081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).