N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide

C116H142N24O11 — CID 157370181

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide
SMILES[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)[nH]1
InChIInChI=1S/C26H32N4O2.C25H31N5O2.C22H27N5O2.C22H26N4O3.C21H26N6O2/c1-18(30-11-13-32-14-12-30)20-5-6-23(29-25(31)24-16-21(27-4)17-28-24)22(15-20)19-7-9-26(2,3)10-8-19;1-17(30-11-13-32-14-12-30)19-5-6-21(28-24(31)23-27-16-22(26-4)29-23)20(15-19)18-7-9-25(2,3)10-8-18;1-23-18-14-20(24-15-18)22(28)25-19-6-5-17(16-26-9-11-29-12-10-26)13-21(19)27-7-3-2-4-8-27;1-23-21-8-7-20(29-21)22(27)24-18-6-5-17(16-25-11-13-28-14-12-25)15-19(18)26-9-3-2-4-10-26;1-22-19-14-23-20(25-19)21(28)24-17-6-5-16(15-26-9-11-29-12-10-26)13-18(17)27-7-3-2-4-8-27/h5-7,15-18,28H,8-14H2,1-3H3,(H,29,31);5-7,15-17H,8-14H2,1-3H3,(H,27,29)(H,28,31);5-6,13-15,24H,2-4,7-12,16H2,(H,25,28);5-8,15H,2-4,9-14,16H2,(H,24,27);5-6,13-14H,2-4,7-12,15H2,(H,23,25)(H,24,28)
InChIKeyBJRAVXPFHDDTPI-UHFFFAOYSA-N
MW2048.57 g/mol
LogP21.58
Rot. Bonds25

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 157370181) has the molecular formula C116H142N24O11 and a molecular weight of 2048.57 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide
PubChem CID157370181
Molecular FormulaC116H142N24O11
Molecular Weight2048.57 g/mol
Exact Mass2047.13
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide
SMILES[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)[nH]1
InChIInChI=1S/C26H32N4O2.C25H31N5O2.C22H27N5O2.C22H26N4O3.C21H26N6O2/c1-18(30-11-13-32-14-12-30)20-5-6-23(29-25(31)24-16-21(27-4)17-28-24)22(15-20)19-7-9-26(2,3)10-8-19;1-17(30-11-13-32-14-12-30)19-5-6-21(28-24(31)23-27-16-22(26-4)29-23)20(15-19)18-7-9-25(2,3)10-8-18;1-23-18-14-20(24-15-18)22(28)25-19-6-5-17(16-26-9-11-29-12-10-26)13-21(19)27-7-3-2-4-8-27;1-23-21-8-7-20(29-21)22(27)24-18-6-5-17(16-25-11-13-28-14-12-25)15-19(18)26-9-3-2-4-10-26;1-22-19-14-23-20(25-19)21(28)24-17-6-5-16(15-26-9-11-29-12-10-26)13-18(17)27-7-3-2-4-8-27/h5-7,15-18,28H,8-14H2,1-3H3,(H,29,31);5-7,15-17H,8-14H2,1-3H3,(H,27,29)(H,28,31);5-6,13-15,24H,2-4,7-12,16H2,(H,25,28);5-8,15H,2-4,9-14,16H2,(H,24,27);5-6,13-14H,2-4,7-12,15H2,(H,23,25)(H,24,28)
InChIKeyBJRAVXPFHDDTPI-UHFFFAOYSA-N
XLogP21.58
TPSA341.45 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002048.57
LogP ≤ 521.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-chloro-N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-benzimidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methylfuran-2-carboxamide;tris(N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide);methane;tetrakis(2,2,2-trifluoroacetaldehyde);dihydrochloride
CID 158603991
CID 159588003
CID 159588003
4-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]morpholine;[4-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;1-(1H-benzimidazol-2-ylmethyl)-2-(2,5-dihydropyrrol-1-ylmethyl)benzimidazole;1-(1H-benzimidazol-2-ylmethyl)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylate
CID 160351649
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(2-methylpropyl)indol-5-yl]pyrimidine-4-carboxamide;1-[6-(3-methoxy-1H-indol-5-yl)-2-pyridinyl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-[1-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;6-[1-(2-methylpropyl)indol-5-yl]pyridine-2-carbaldehyde
CID 160728328
4-chloro-N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-benzimidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methylfuran-2-carboxamide;tris(N-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide);bis(2,2,2-trifluoroacetaldehyde);dihydrochloride
CID 161676540
N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 91443560
1-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-[[2-[4-[2-[1-methyl-4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]propanoyl]piperazin-2-yl]pyrrolidin-1-yl]phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]propan-1-one
CID 123139465
N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 123754331
N-[2-[2-[4-[[4-[3-[[4-[4-(5-acetamido-1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)methyl]phenyl]pyrimidin-2-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156111053
4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157126081
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-[2-(dimethylamino)ethyl]-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157454668

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide (CID 157370181) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2N2CCCCC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BJRAVXPFHDDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C25H31N5O2.C22H27N5O2.C22H26N4O3.C21H26N6O2/c1-18(30-11-13-32-14-12-30)20-5-6-23(29-25(31)24-16-21(27-4)17-28-24)22(15-20)19-7-9-26(2,3)10-8-19;1-17(30-11-13-32-14-12-30)19-5-6-21(28-24(31)23-27-16-22(26-4)29-23)20(15-19)18-7-9-25(2,3)10-8-18;1-23-18-14-20(24-15-18)22(28)25-19-6-5-17(16-26-9-11-29-12-10-26)13-21(19)27-7-3-2-4-8-27;1-23-21-8-7-20(29-21)22(27)24-18-6-5-17(16-25-11-13-28-14-12-25)15-19(18)26-9-3-2-4-10-26;1-22-19-14-23-20(25-19)21(28)24-17-6-5-16(15-26-9-11-29-12-10-26)13-18(17)27-7-3-2-4-8-27/h5-7,15-18,28H,8-14H2,1-3H3,(H,29,31);5-7,15-17H,8-14H2,1-3H3,(H,27,29)(H,28,31);5-6,13-15,24H,2-4,7-12,16H2,(H,25,28);5-8,15H,2-4,9-14,16H2,(H,24,27);5-6,13-14H,2-4,7-12,15H2,(H,23,25)(H,24,28).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 2048.57 g/mol, XLogP of 21.58, 25 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-morpholin-4-ylethyl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide;5-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-imidazole-2-carboxamide;4-isocyano-N-[4-(morpholin-4-ylmethyl)-2-piperidin-1-ylphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 157370181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).