4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide

C101H108Cl2FN7O17 — CID 158835337

IUPAC4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCCO2.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1.COc1ccc([C@@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C25H27NO2.C22H14Cl2FN3O3.C20H25NO4.C18H21NO5.C16H21NO3/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19;23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;1-22-14-4-3-13(15-16(14)24-10-2-9-23-15)18(11-19)7-5-12(6-8-18)17(20)21;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3;1-9,11,29H,10H2,(H,26,27,31);6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);3-4,12H,2,5-10H2,1H3,(H,20,21);6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t23-;;;;/m0..../s1
InChIKeyIXOGNARLBDVCFV-DOXBVADSSA-N
MW1781.91 g/mol
LogP20.41
Rot. Bonds24

About 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide

4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide (PubChem CID 158835337) has the molecular formula C101H108Cl2FN7O17 and a molecular weight of 1781.91 g/mol. Its IUPAC name is 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
PubChem CID158835337
Molecular FormulaC101H108Cl2FN7O17
Molecular Weight1781.91 g/mol
Exact Mass1779.72
IUPAC Name4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCCO2.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1.COc1ccc([C@@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C25H27NO2.C22H14Cl2FN3O3.C20H25NO4.C18H21NO5.C16H21NO3/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19;23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;1-22-14-4-3-13(15-16(14)24-10-2-9-23-15)18(11-19)7-5-12(6-8-18)17(20)21;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3;1-9,11,29H,10H2,(H,26,27,31);6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);3-4,12H,2,5-10H2,1H3,(H,20,21);6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t23-;;;;/m0..../s1
InChIKeyIXOGNARLBDVCFV-DOXBVADSSA-N
XLogP20.41
TPSA331.46 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.91
LogP ≤ 520.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?
The IUPAC name of 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide (CID 158835337) is 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?
The canonical SMILES for 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide is COc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCCO2.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1.COc1ccc([C@@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.
What is the InChIKey of 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?
The InChIKey is IXOGNARLBDVCFV-DOXBVADSSA-N. The full InChI is InChI=1S/C25H27NO2.C22H14Cl2FN3O3.C20H25NO4.C18H21NO5.C16H21NO3/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19;23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;1-22-14-4-3-13(15-16(14)24-10-2-9-23-15)18(11-19)7-5-12(6-8-18)17(20)21;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3;1-9,11,29H,10H2,(H,26,27,31);6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);3-4,12H,2,5-10H2,1H3,(H,20,21);6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t23-;;;;/m0..../s1.
What are the key properties of 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?
4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide has a molecular weight of 1781.91 g/mol, XLogP of 20.41, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylic acid;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 158835337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).