N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

C100H130N24O9 — CID 161378197

IUPACN-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
SMILES[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H40N6O2.C27H37N7O2.C25H32N6O2.C20H21N5O3/c1-8-28(9-2)15-13-20(14-16-28)24-21(31-26(35)25-30-19-23(29-5)33-25)11-12-22(32-24)27(3,4)36-18-10-17-34(6)7;1-26(2)10-8-19(9-11-26)23-20(31-25(35)24-29-18-22(28-5)33-24)6-7-21(32-23)27(3,4)30-12-13-34-14-16-36-17-15-34;1-25(2,33-16-15-31-13-7-8-14-31)20-12-11-19(22(29-20)18-9-5-4-6-10-18)28-24(32)23-27-17-21(26-3)30-23;1-13-7-9-25(10-8-13)19-16(5-3-14(23-19)4-6-18(26)27)24-20(28)17-11-15(21-2)12-22-17/h11-13,19H,8-10,14-18H2,1-4,6-7H3,(H,30,33)(H,31,35);6-8,18,30H,9-17H2,1-4H3,(H,29,33)(H,31,35);9,11-12,17H,4-8,10,13-16H2,1-2H3,(H,27,30)(H,28,32);3-6,11-13,22H,7-10H2,1H3,(H,24,28)(H,26,27)/b;;;6-4+
InChIKeyVRIZMDFNQCUXFM-POWFTPGESA-N
MW1812.30 g/mol
LogP19.00
Rot. Bonds32

About N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 161378197) has the molecular formula C100H130N24O9 and a molecular weight of 1812.30 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
PubChem CID161378197
Molecular FormulaC100H130N24O9
Molecular Weight1812.30 g/mol
Exact Mass1811.05
IUPAC NameN-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
SMILES[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)[nH]1
InChIInChI=1S/C28H40N6O2.C27H37N7O2.C25H32N6O2.C20H21N5O3/c1-8-28(9-2)15-13-20(14-16-28)24-21(31-26(35)25-30-19-23(29-5)33-25)11-12-22(32-24)27(3,4)36-18-10-17-34(6)7;1-26(2)10-8-19(9-11-26)23-20(31-25(35)24-29-18-22(28-5)33-24)6-7-21(32-23)27(3,4)30-12-13-34-14-16-36-17-15-34;1-25(2,33-16-15-31-13-7-8-14-31)20-12-11-19(22(29-20)18-9-5-4-6-10-18)28-24(32)23-27-17-21(26-3)30-23;1-13-7-9-25(10-8-13)19-16(5-3-14(23-19)4-6-18(26)27)24-20(28)17-11-15(21-2)12-22-17/h11-13,19H,8-10,14-18H2,1-4,6-7H3,(H,30,33)(H,31,35);6-8,18,30H,9-17H2,1-4H3,(H,29,33)(H,31,35);9,11-12,17H,4-8,10,13-16H2,1-2H3,(H,27,30)(H,28,32);3-6,11-13,22H,7-10H2,1H3,(H,24,28)(H,26,27)/b;;;6-4+
InChIKeyVRIZMDFNQCUXFM-POWFTPGESA-N
XLogP19.00
TPSA377.21 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.30
LogP ≤ 519.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 158782225
1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 20614347
4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-Aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 53680102
4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-Aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 59050588
[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate
CID 59050590
N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
CID 157198152
N-[4-[1-[2-(dimethylamino)ethoxy]cyclobutyl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclobutyl]-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclopentane-1-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylcyclopentyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylcyclopentyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide
CID 157239321
N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[1-[2-(dimethylamino)ethoxy]cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)cyclobutyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 157335185
8,9-dimethylpurine-6-carboxylic acid;6,7-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxylic acid;8-(3-hydroxypropyl)-9-methylpurine-6-carboxylic acid;5-isocyano-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylic acid;9-methyl-8-(morpholin-4-ylmethyl)purine-6-carboxylic acid;7-methyl-6-(3-piperidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 157431501
N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-[1-(dimethylamino)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)propyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 157439144
N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 7-hydroxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine
CID 157445974
2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
CID 157467873

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (CID 161378197) is N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is VRIZMDFNQCUXFM-POWFTPGESA-N. The full InChI is InChI=1S/C28H40N6O2.C27H37N7O2.C25H32N6O2.C20H21N5O3/c1-8-28(9-2)15-13-20(14-16-28)24-21(31-26(35)25-30-19-23(29-5)33-25)11-12-22(32-24)27(3,4)36-18-10-17-34(6)7;1-26(2)10-8-19(9-11-26)23-20(31-25(35)24-29-18-22(28-5)33-24)6-7-21(32-23)27(3,4)30-12-13-34-14-16-36-17-15-34;1-25(2,33-16-15-31-13-7-8-14-31)20-12-11-19(22(29-20)18-9-5-4-6-10-18)28-24(32)23-27-17-21(26-3)30-23;1-13-7-9-25(10-8-13)19-16(5-3-14(23-19)4-6-18(26)27)24-20(28)17-11-15(21-2)12-22-17/h11-13,19H,8-10,14-18H2,1-4,6-7H3,(H,30,33)(H,31,35);6-8,18,30H,9-17H2,1-4H3,(H,29,33)(H,31,35);9,11-12,17H,4-8,10,13-16H2,1-2H3,(H,27,30)(H,28,32);3-6,11-13,22H,7-10H2,1H3,(H,24,28)(H,26,27)/b;;;6-4+.
What are the key properties of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 1812.30 g/mol, XLogP of 19.00, 32 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;(E)-3-[5-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 161378197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).