5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone

C52H54N8O6 — CID 70036763

IUPAC5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(NCc4nc5ccccc5n4C)cc3)o2)CC1.Cn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)O)o3)cc2)nc2ccccc21
InChIInChI=1S/C27H27N3O4.C25H27N5O2/c1-29-22-10-6-5-9-21(22)28-25(29)17-30(26(31)19-7-3-2-4-8-19)20-13-11-18(12-14-20)23-15-16-24(34-23)27(32)33;1-28-13-15-30(16-14-28)25(31)23-12-11-22(32-23)18-7-9-19(10-8-18)26-17-24-27-20-5-3-4-6-21(20)29(24)2/h5-6,9-16,19H,2-4,7-8,17H2,1H3,(H,32,33);3-12,26H,13-17H2,1-2H3
InChIKeyPVLDZAHTPMURMP-UHFFFAOYSA-N
MW887.05 g/mol
LogP9.48
Rot. Bonds11

About 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone

5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70036763) has the molecular formula C52H54N8O6 and a molecular weight of 887.05 g/mol. Its IUPAC name is 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70036763
Molecular FormulaC52H54N8O6
Molecular Weight887.05 g/mol
Exact Mass886.42
IUPAC Name5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(NCc4nc5ccccc5n4C)cc3)o2)CC1.Cn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)O)o3)cc2)nc2ccccc21
InChIInChI=1S/C27H27N3O4.C25H27N5O2/c1-29-22-10-6-5-9-21(22)28-25(29)17-30(26(31)19-7-3-2-4-8-19)20-13-11-18(12-14-20)23-15-16-24(34-23)27(32)33;1-28-13-15-30(16-14-28)25(31)23-12-11-22(32-23)18-7-9-19(10-8-18)26-17-24-27-20-5-3-4-6-21(20)29(24)2/h5-6,9-16,19H,2-4,7-8,17H2,1H3,(H,32,33);3-12,26H,13-17H2,1-2H3
InChIKeyPVLDZAHTPMURMP-UHFFFAOYSA-N
XLogP9.48
TPSA155.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70036763) is 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3ccc(NCc4nc5ccccc5n4C)cc3)o2)CC1.Cn1c(CN(C(=O)C2CCCCC2)c2ccc(-c3ccc(C(=O)O)o3)cc2)nc2ccccc21.
What is the InChIKey of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PVLDZAHTPMURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4.C25H27N5O2/c1-29-22-10-6-5-9-21(22)28-25(29)17-30(26(31)19-7-3-2-4-8-19)20-13-11-18(12-14-20)23-15-16-24(34-23)27(32)33;1-28-13-15-30(16-14-28)25(31)23-12-11-22(32-23)18-7-9-19(10-8-18)26-17-24-27-20-5-3-4-6-21(20)29(24)2/h5-6,9-16,19H,2-4,7-8,17H2,1H3,(H,32,33);3-12,26H,13-17H2,1-2H3.
What are the key properties of 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 887.05 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclohexanecarbonyl-[(1-methylbenzimidazol-2-yl)methyl]amino]phenyl]furan-2-carboxylic acid;[5-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).