N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide

C26H22N6O5 — CID 3394608

IUPACN-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H22N6O5/c1-15-6-4-10-30-22(15)28-24-20(26(30)34)12-17(13-27)23(31(24)14-18-7-5-11-37-18)29-25(33)19-8-3-9-21(16(19)2)32(35)36/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3/b29-23+
InChIKeyFUZPKOOFMJLOFS-BYNJWEBRSA-N
MW498.50 g/mol
LogP2.97
Rot. Bonds4

About N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide

N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide (PubChem CID 3394608) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide
PubChem CID3394608
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC NameN-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H22N6O5/c1-15-6-4-10-30-22(15)28-24-20(26(30)34)12-17(13-27)23(31(24)14-18-7-5-11-37-18)29-25(33)19-8-3-9-21(16(19)2)32(35)36/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3/b29-23+
InChIKeyFUZPKOOFMJLOFS-BYNJWEBRSA-N
XLogP2.97
TPSA144.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide with MolForge

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Related Compounds

N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide
CID 1423386
ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4977370
2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
CID 2013387
3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
CID 3987929
N-[5-cyano-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-ethoxybenzamide
CID 2021045
N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-ethoxybenzamide
CID 4262250
ethyl 11-methyl-6-(4-methyl-3-nitrobenzoyl)imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 98175754
ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4545557
ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2020357
ethyl 6-(4-chlorobenzoyl)imino-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2024882
ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3908708
N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methylbenzamide
CID 3417694

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide (CID 3394608) is N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide?
The InChIKey is FUZPKOOFMJLOFS-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H22N6O5/c1-15-6-4-10-30-22(15)28-24-20(26(30)34)12-17(13-27)23(31(24)14-18-7-5-11-37-18)29-25(33)19-8-3-9-21(16(19)2)32(35)36/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3/b29-23+.
What are the key properties of N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide?
N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide has a molecular weight of 498.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 3394608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).