1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one

C166H153N23O22 — CID 159468452

IUPAC1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one
SMILESCC.CC1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1.O=C1CN=C(c2ccc(N3C(=O)/C(=C/c4ccccc4)N=C3c3ccccc3)cc2)c2ccccc21.O=C1CN=C(c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C31H21N3O2.C27H25N3O3.C26H24N4O3.C21H22N4O4.C21H21N3O3.C19H17N3O4.C19H17N3O3.C2H6/c35-28-20-32-29(26-14-8-7-13-25(26)28)22-15-17-24(18-16-22)34-30(23-11-5-2-6-12-23)33-27(31(34)36)19-21-9-3-1-4-10-21;31-26-18-28-27(23-9-5-4-8-22(23)26)21-10-11-24(25(17-21)30(32)33)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19;31-25-17-27-26(22-9-5-4-8-21(22)25)20-10-11-23(24(16-20)30(32)33)29-14-12-28(13-15-29)18-19-6-2-1-3-7-19;26-12-11-23-7-9-24(10-8-23)18-6-5-15(13-19(18)25(28)29)21-17-4-2-1-3-16(17)20(27)14-22-21;1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)21-17-5-3-2-4-16(17)20(25)13-22-21;23-18-12-20-19(15-4-2-1-3-14(15)18)13-5-6-16(17(11-13)22(24)25)21-7-9-26-10-8-21;23-18-12-20-19(15-6-2-1-5-14(15)18)13-7-8-16(17(11-13)22(24)25)21-9-3-4-10-21;1-2/h1-19H,20H2;1-11,17,20H,12-16,18H2;1-11,16H,12-15,17-18H2;1-6,13,26H,7-12,14H2;2-7,12,14H,8-11,13H2,1H3;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;1-2H3/b27-19-;;;;;;;
InChIKeyLVMKCRCLCLZNJP-OVYYEPAXSA-N
MW2822.19 g/mol
LogP26.92
Rot. Bonds28

About 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one

1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one (PubChem CID 159468452) has the molecular formula C166H153N23O22 and a molecular weight of 2822.19 g/mol. Its IUPAC name is 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one
PubChem CID159468452
Molecular FormulaC166H153N23O22
Molecular Weight2822.19 g/mol
Exact Mass2820.16
IUPAC Name1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one
SMILESCC.CC1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1.O=C1CN=C(c2ccc(N3C(=O)/C(=C/c4ccccc4)N=C3c3ccccc3)cc2)c2ccccc21.O=C1CN=C(c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C31H21N3O2.C27H25N3O3.C26H24N4O3.C21H22N4O4.C21H21N3O3.C19H17N3O4.C19H17N3O3.C2H6/c35-28-20-32-29(26-14-8-7-13-25(26)28)22-15-17-24(18-16-22)34-30(23-11-5-2-6-12-23)33-27(31(34)36)19-21-9-3-1-4-10-21;31-26-18-28-27(23-9-5-4-8-22(23)26)21-10-11-24(25(17-21)30(32)33)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19;31-25-17-27-26(22-9-5-4-8-21(22)25)20-10-11-23(24(16-20)30(32)33)29-14-12-28(13-15-29)18-19-6-2-1-3-7-19;26-12-11-23-7-9-24(10-8-23)18-6-5-15(13-19(18)25(28)29)21-17-4-2-1-3-16(17)20(27)14-22-21;1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)21-17-5-3-2-4-16(17)20(25)13-22-21;23-18-12-20-19(15-4-2-1-3-14(15)18)13-5-6-16(17(11-13)22(24)25)21-7-9-26-10-8-21;23-18-12-20-19(15-6-2-1-5-14(15)18)13-7-8-16(17(11-13)22(24)25)21-9-3-4-10-21;1-2/h1-19H,20H2;1-11,17,20H,12-16,18H2;1-11,16H,12-15,17-18H2;1-6,13,26H,7-12,14H2;2-7,12,14H,8-11,13H2,1H3;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;1-2H3/b27-19-;;;;;;;
InChIKeyLVMKCRCLCLZNJP-OVYYEPAXSA-N
XLogP26.92
TPSA552.90 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.19
LogP ≤ 526.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one?
The IUPAC name of 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one (CID 159468452) is 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one?
The canonical SMILES for 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one is CC.CC1CCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2[N+](=O)[O-])CC1.O=C1CN=C(c2ccc(N3C(=O)/C(=C/c4ccccc4)N=C3c3ccccc3)cc2)c2ccccc21.O=C1CN=C(c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc21.O=C1CN=C(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one?
The InChIKey is LVMKCRCLCLZNJP-OVYYEPAXSA-N. The full InChI is InChI=1S/C31H21N3O2.C27H25N3O3.C26H24N4O3.C21H22N4O4.C21H21N3O3.C19H17N3O4.C19H17N3O3.C2H6/c35-28-20-32-29(26-14-8-7-13-25(26)28)22-15-17-24(18-16-22)34-30(23-11-5-2-6-12-23)33-27(31(34)36)19-21-9-3-1-4-10-21;31-26-18-28-27(23-9-5-4-8-22(23)26)21-10-11-24(25(17-21)30(32)33)29-14-12-20(13-15-29)16-19-6-2-1-3-7-19;31-25-17-27-26(22-9-5-4-8-21(22)25)20-10-11-23(24(16-20)30(32)33)29-14-12-28(13-15-29)18-19-6-2-1-3-7-19;26-12-11-23-7-9-24(10-8-23)18-6-5-15(13-19(18)25(28)29)21-17-4-2-1-3-16(17)20(27)14-22-21;1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)21-17-5-3-2-4-16(17)20(25)13-22-21;23-18-12-20-19(15-4-2-1-3-14(15)18)13-5-6-16(17(11-13)22(24)25)21-7-9-26-10-8-21;23-18-12-20-19(15-6-2-1-5-14(15)18)13-7-8-16(17(11-13)22(24)25)21-9-3-4-10-21;1-2/h1-19H,20H2;1-11,17,20H,12-16,18H2;1-11,16H,12-15,17-18H2;1-6,13,26H,7-12,14H2;2-7,12,14H,8-11,13H2,1H3;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;1-2H3/b27-19-;;;;;;;.
What are the key properties of 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one?
1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one has a molecular weight of 2822.19 g/mol, XLogP of 26.92, 28 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one is sourced from PubChem (CID 159468452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).