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

C27H25N5O4 — CID 4262250

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]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cc1
InChIInChI=1S/C27H25N5O4/c1-3-35-20-10-8-18(9-11-20)26(33)30-24-19(15-28)14-22-25(32(24)16-21-7-5-13-36-21)29-23-17(2)6-4-12-31(23)27(22)34/h4,6,8-12,14,21H,3,5,7,13,16H2,1-2H3/b30-24+
InChIKeySIWQDJJTMBLJIU-BGABXYSRSA-N
MW483.53 g/mol
LogP3.15
Rot. Bonds5

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]-4-ethoxybenzamide

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 (PubChem CID 4262250) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 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]-4-ethoxybenzamide.

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]-4-ethoxybenzamide
PubChem CID4262250
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
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]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cc1
InChIInChI=1S/C27H25N5O4/c1-3-35-20-10-8-18(9-11-20)26(33)30-24-19(15-28)14-22-25(32(24)16-21-7-5-13-36-21)29-23-17(2)6-4-12-31(23)27(22)34/h4,6,8-12,14,21H,3,5,7,13,16H2,1-2H3/b30-24+
InChIKeySIWQDJJTMBLJIU-BGABXYSRSA-N
XLogP3.15
TPSA110.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-4-ethoxybenzamide with MolForge

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Related Compounds

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
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
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
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
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
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 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
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 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 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2013049
ethyl 6-(1,3-benzodioxole-5-carbonylimino)-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 2016247
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

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]-4-ethoxybenzamide?
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]-4-ethoxybenzamide (CID 4262250) 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]-4-ethoxybenzamide.
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]-4-ethoxybenzamide?
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]-4-ethoxybenzamide is CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC2CCCO2)cc1.
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]-4-ethoxybenzamide?
The InChIKey is SIWQDJJTMBLJIU-BGABXYSRSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-3-35-20-10-8-18(9-11-20)26(33)30-24-19(15-28)14-22-25(32(24)16-21-7-5-13-36-21)29-23-17(2)6-4-12-31(23)27(22)34/h4,6,8-12,14,21H,3,5,7,13,16H2,1-2H3/b30-24+.
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]-4-ethoxybenzamide?
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 has a molecular weight of 483.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-4-ethoxybenzamide is sourced from PubChem (CID 4262250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).