Structural Complex
Chemical ID: A1JTE
IUPAC Name: 1-[1-[5-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]pentanoyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)urea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)NC1CCN(C(=O)CCCCNc2c3c(nc4ccccc24)CCCC3)CC1
InChI: InChI=1S/C30H37N5O2/c36-28(35-20-17-23(18-21-35)33-30(37)32-22-10-2-1-3-11-22)16-8-9-19-31-29-24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)29/h1-4,6,10-12,14,23H,5,7-9,13,15-21H2,(H,31,34)(H2,32,33,37)
InChI Key: BOUNYXVANQUHLS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H38 Cl N5 O4 S
Molecular weight: 612.183
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[1-[5-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]pentanoyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)urea
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H38ClN5O4S/c1-42(40,41)24-12-10-22(11-13-24)34-31(39)35-23-15-18-37(19-16-23)29(38)8-4-5-17-33-30-25-6-2-3-7-27(25)36-28-20-21(32)9-14-26(28)30/h9-14,20,23H,2-8,15-19H2,1H3,(H,33,36)(H2,34,35,39)
InChIKey InChI 1.06 SLOVGNBUDWFCIV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc(NC(=O)NC2CCN(CC2)C(=O)CCCCNc3c4CCCCc4nc5cc(Cl)ccc35)cc1
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(NC(=O)NC2CCN(CC2)C(=O)CCCCNc3c4CCCCc4nc5cc(Cl)ccc35)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(cc1)NC(=O)NC2CCN(CC2)C(=O)CCCCNc3c4ccc(cc4nc5c3CCCC5)Cl
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(cc1)NC(=O)NC2CCN(CC2)C(=O)CCCCNc3c4ccc(cc4nc5c3CCCC5)Cl
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