Structural Complex
Chemical ID: FTI
IUPAC Name: 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1cncn1Cc1ccccc1)N1CCC=C(c2cccc3ccccc23)C1
InChI: InChI=1S/C27H25N3O/c31-27(16-24-17-28-20-30(24)18-21-8-2-1-3-9-21)29-15-7-12-23(19-29)26-14-6-11-22-10-4-5-13-25(22)26/h1-6,8-14,17,20H,7,15-16,18-19H2
InChI Key: HVNBTIYRPXZYGR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H23 N5 O
Molecular weight: 457.526
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 10.04 1-{[1-(4-cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
OpenEye OEToolkits 1.5.0 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5
SMILES_CANONICAL CACTVS 3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES CACTVS 3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
InChI InChI 1.03 InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2
InChIKey InChI 1.03 KXPIURLUHSBSHE-UHFFFAOYSA-N
Chemical Database Mapping
Database Reference ID
PubChem 4631604
ZINC ZINC000013489043
SureChEMBL SCHEMBL7047035
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