3-(4-chlorophenyl)-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)prop-2-enamide

C25H20ClN5O2 — CID 3711123

IUPAC3-(4-chlorophenyl)-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)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C25H20ClN5O2/c1-3-12-30-23(28-21(32)11-8-17-6-9-19(26)10-7-17)18(15-27)14-20-24(30)29-22-16(2)5-4-13-31(22)25(20)33/h4-11,13-14H,3,12H2,1-2H3/b11-8?,28-23+
InChIKeyVVMMNKPEIOXQAQ-JKCZXXHDSA-N
MW457.92 g/mol
LogP4.03
Rot. Bonds4

About 3-(4-chlorophenyl)-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)prop-2-enamide

3-(4-chlorophenyl)-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)prop-2-enamide (PubChem CID 3711123) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-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)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-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)prop-2-enamide
PubChem CID3711123
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name3-(4-chlorophenyl)-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)prop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C25H20ClN5O2/c1-3-12-30-23(28-21(32)11-8-17-6-9-19(26)10-7-17)18(15-27)14-20-24(30)29-22-16(2)5-4-13-31(22)25(20)33/h4-11,13-14H,3,12H2,1-2H3/b11-8?,28-23+
InChIKeyVVMMNKPEIOXQAQ-JKCZXXHDSA-N
XLogP4.03
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-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)prop-2-enamide with MolForge

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Related Compounds

N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide
CID 3772947
N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide
CID 2005293
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)-3,4-dimethoxybenzamide
CID 4669108
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-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]-3-methylbenzamide
CID 2013385
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
(E)-N-(7-benzyl-5-cyano-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3-phenylprop-2-enamide
CID 2312679
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
N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide
CID 3538767
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]furan-2-carboxamide
CID 2010896
N-[5-cyano-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3,5-dimethoxybenzamide
CID 2022807
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-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)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-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)prop-2-enamide (CID 3711123) is 3-(4-chlorophenyl)-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)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-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)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-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)prop-2-enamide is CCCn1/c(=N/C(=O)C=Cc2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of 3-(4-chlorophenyl)-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)prop-2-enamide?
The InChIKey is VVMMNKPEIOXQAQ-JKCZXXHDSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-3-12-30-23(28-21(32)11-8-17-6-9-19(26)10-7-17)18(15-27)14-20-24(30)29-22-16(2)5-4-13-31(22)25(20)33/h4-11,13-14H,3,12H2,1-2H3/b11-8?,28-23+.
What are the key properties of 3-(4-chlorophenyl)-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)prop-2-enamide?
3-(4-chlorophenyl)-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)prop-2-enamide has a molecular weight of 457.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-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)prop-2-enamide is sourced from PubChem (CID 3711123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).