N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate

C140H162N18O11 — CID 158825935

IUPACN-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(C#N)CCC(C(=O)OC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCN(C)C)CCCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3([N+]#[C-])CCC(O)CC3)cc2C2=CCCCC2)=N1
InChIInChI=1S/C31H40N4O2.C29H32N4O3.C28H34N4O.C27H30N2O3.C25H26N4O2/c1-32-28-11-10-27(33-28)29(36)34-26-9-8-24(31(16-6-7-17-31)37-21-20-35(2)3)22-25(26)23-12-18-30(19-13-23)14-4-5-15-30;1-28(2)13-9-19(10-14-28)22-17-21(29(18-30)15-11-20(12-16-29)27(35)36-4)5-6-23(22)33-26(34)24-7-8-25(31-3)32-24;1-29-25-10-9-24(30-25)26(33)31-23-8-7-21(28(32(2)3)15-6-16-28)19-22(23)20-11-17-27(18-12-20)13-4-5-14-27;1-4-21-17-28-24(29-21)23(30)15-19-7-8-20(27(25(31)32)11-5-6-12-27)16-22(19)18-9-13-26(2,3)14-10-18;1-26-23-11-10-22(28-23)24(31)29-21-9-8-18(16-20(21)17-6-4-3-5-7-17)25(27-2)14-12-19(30)13-15-25/h8-9,11-12,22H,4-7,10,13-21H2,2-3H3,(H,34,36);5-6,8-9,17,20H,7,10-16H2,1-2,4H3,(H,33,34);7-8,10-11,19H,4-6,9,12-18H2,2-3H3,(H,31,33);1,7-9,16-17H,5-6,10-15H2,2-3H3,(H,28,29)(H,31,32);6,8-9,11,16,19,30H,3-5,7,10,12-15H2,(H,29,31)
InChIKeyIWLMCGZTZDNICJ-UHFFFAOYSA-N
MW2272.95 g/mol
LogP29.50
Rot. Bonds28

About N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate

N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate (PubChem CID 158825935) has the molecular formula C140H162N18O11 and a molecular weight of 2272.95 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
PubChem CID158825935
Molecular FormulaC140H162N18O11
Molecular Weight2272.95 g/mol
Exact Mass2271.27
IUPAC NameN-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(C#N)CCC(C(=O)OC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCN(C)C)CCCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3([N+]#[C-])CCC(O)CC3)cc2C2=CCCCC2)=N1
InChIInChI=1S/C31H40N4O2.C29H32N4O3.C28H34N4O.C27H30N2O3.C25H26N4O2/c1-32-28-11-10-27(33-28)29(36)34-26-9-8-24(31(16-6-7-17-31)37-21-20-35(2)3)22-25(26)23-12-18-30(19-13-23)14-4-5-15-30;1-28(2)13-9-19(10-14-28)22-17-21(29(18-30)15-11-20(12-16-29)27(35)36-4)5-6-23(22)33-26(34)24-7-8-25(31-3)32-24;1-29-25-10-9-24(30-25)26(33)31-23-8-7-21(28(32(2)3)15-6-16-28)19-22(23)20-11-17-27(18-12-20)13-4-5-14-27;1-4-21-17-28-24(29-21)23(30)15-19-7-8-20(27(25(31)32)11-5-6-12-27)16-22(19)18-9-13-26(2,3)14-10-18;1-26-23-11-10-22(28-23)24(31)29-21-9-8-18(16-20(21)17-6-4-3-5-7-17)25(27-2)14-12-19(30)13-15-25/h8-9,11-12,22H,4-7,10,13-21H2,2-3H3,(H,34,36);5-6,8-9,17,20H,7,10-16H2,1-2,4H3,(H,33,34);7-8,10-11,19H,4-6,9,12-18H2,2-3H3,(H,31,33);1,7-9,16-17H,5-6,10-15H2,2-3H3,(H,28,29)(H,31,32);6,8-9,11,16,19,30H,3-5,7,10,12-15H2,(H,29,31)
InChIKeyIWLMCGZTZDNICJ-UHFFFAOYSA-N
XLogP29.50
TPSA356.72 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002272.95
LogP ≤ 529.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
CID 157431241
N-[4-[1-[2-(dimethylamino)ethoxy]cyclobutyl]-2-(4-methylpiperidin-1-yl)phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclobutyl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylcyclopentyl)phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylcyclopentyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
CID 159500193
N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-(4,4-dimethoxycyclohexyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethoxycyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
CID 160615903
2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
CID 160814759

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate (CID 158825935) is N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(C#N)CCC(C(=O)OC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(OCCN(C)C)CCCC3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3([N+]#[C-])CCC(O)CC3)cc2C2=CCCCC2)=N1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?
The InChIKey is IWLMCGZTZDNICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2.C29H32N4O3.C28H34N4O.C27H30N2O3.C25H26N4O2/c1-32-28-11-10-27(33-28)29(36)34-26-9-8-24(31(16-6-7-17-31)37-21-20-35(2)3)22-25(26)23-12-18-30(19-13-23)14-4-5-15-30;1-28(2)13-9-19(10-14-28)22-17-21(29(18-30)15-11-20(12-16-29)27(35)36-4)5-6-23(22)33-26(34)24-7-8-25(31-3)32-24;1-29-25-10-9-24(30-25)26(33)31-23-8-7-21(28(32(2)3)15-6-16-28)19-22(23)20-11-17-27(18-12-20)13-4-5-14-27;1-4-21-17-28-24(29-21)23(30)15-19-7-8-20(27(25(31)32)11-5-6-12-27)16-22(19)18-9-13-26(2,3)14-10-18;1-26-23-11-10-22(28-23)24(31)29-21-9-8-18(16-20(21)17-6-4-3-5-7-17)25(27-2)14-12-19(30)13-15-25/h8-9,11-12,22H,4-7,10,13-21H2,2-3H3,(H,34,36);5-6,8-9,17,20H,7,10-16H2,1-2,4H3,(H,33,34);7-8,10-11,19H,4-6,9,12-18H2,2-3H3,(H,31,33);1,7-9,16-17H,5-6,10-15H2,2-3H3,(H,28,29)(H,31,32);6,8-9,11,16,19,30H,3-5,7,10,12-15H2,(H,29,31).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?
N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 2272.95 g/mol, XLogP of 29.50, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxylic acid;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158825935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).