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

C27H25N5O4 — CID 2021045

IUPACN-[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
SMILESCCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C27H25N5O4/c1-3-35-22-11-5-4-10-20(22)26(33)30-24-18(15-28)14-21-25(32(24)16-19-9-7-13-36-19)29-23-17(2)8-6-12-31(23)27(21)34/h4-6,8,10-12,14,19H,3,7,9,13,16H2,1-2H3/b30-24+/t19-/m0/s1
InChIKeyOBMYMBWAAATXJZ-RKBINYIWSA-N
MW483.53 g/mol
LogP3.15
Rot. Bonds5

About 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

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 (PubChem CID 2021045) 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-[[(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.

Molecular Properties

Compound NameN-[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
PubChem CID2021045
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC NameN-[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
SMILESCCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C27H25N5O4/c1-3-35-22-11-5-4-10-20(22)26(33)30-24-18(15-28)14-21-25(32(24)16-19-9-7-13-36-19)29-23-17(2)8-6-12-31(23)27(21)34/h4-6,8,10-12,14,19H,3,7,9,13,16H2,1-2H3/b30-24+/t19-/m0/s1
InChIKeyOBMYMBWAAATXJZ-RKBINYIWSA-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-[[(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 with MolForge

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Related Compounds

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
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
N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
CID 2007045
N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
CID 2005197
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-(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-(2-ethoxybenzoyl)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 4580505
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
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
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is OBMYMBWAAATXJZ-RKBINYIWSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-3-35-22-11-5-4-10-20(22)26(33)30-24-18(15-28)14-21-25(32(24)16-19-9-7-13-36-19)29-23-17(2)8-6-12-31(23)27(21)34/h4-6,8,10-12,14,19H,3,7,9,13,16H2,1-2H3/b30-24+/t19-/m0/s1.
What are the key properties of 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?
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 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-[[(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 is sourced from PubChem (CID 2021045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).