N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C101H117N23O4 — CID 157398396

IUPACN-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H28N6O.C26H34N6O.C26H27N5O.C23H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24;1-5-31-12-14-32(15-13-31)18-19-6-7-22(29-25(33)24-28-17-23(27-4)30-24)21(16-19)20-8-10-26(2,3)11-9-20;1-26(2)13-11-19(12-14-26)21-16-18(7-9-20-6-4-5-15-28-20)8-10-22(21)30-25(32)24-29-17-23(27-3)31-24;1-24-21-15-25-22(27-21)23(30)26-20-9-8-17(16-29-12-10-28(2)11-13-29)14-19(20)18-6-4-3-5-7-18/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33);6-8,16-17H,5,9-15,18H2,1-3H3,(H,28,30)(H,29,33);4-6,8,10-11,15-17H,7,9,12-14H2,1-2H3,(H,29,31)(H,30,32);6,8-9,14-15H,3-5,7,10-13,16H2,2H3,(H,25,27)(H,26,30)
InChIKeyBMVUKQQKBDHLQK-UHFFFAOYSA-N
MW1717.20 g/mol
LogP20.70
Rot. Bonds24

About N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 157398396) has the molecular formula C101H117N23O4 and a molecular weight of 1717.20 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
PubChem CID157398396
Molecular FormulaC101H117N23O4
Molecular Weight1717.20 g/mol
Exact Mass1715.97
IUPAC NameN-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H28N6O.C26H34N6O.C26H27N5O.C23H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24;1-5-31-12-14-32(15-13-31)18-19-6-7-22(29-25(33)24-28-17-23(27-4)30-24)21(16-19)20-8-10-26(2,3)11-9-20;1-26(2)13-11-19(12-14-26)21-16-18(7-9-20-6-4-5-15-28-20)8-10-22(21)30-25(32)24-29-17-23(27-3)31-24;1-24-21-15-25-22(27-21)23(30)26-20-9-8-17(16-29-12-10-28(2)11-13-29)14-19(20)18-6-4-3-5-7-18/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33);6-8,16-17H,5,9-15,18H2,1-3H3,(H,28,30)(H,29,33);4-6,8,10-11,15-17H,7,9,12-14H2,1-2H3,(H,29,31)(H,30,32);6,8-9,14-15H,3-5,7,10-13,16H2,2H3,(H,25,27)(H,26,30)
InChIKeyBMVUKQQKBDHLQK-UHFFFAOYSA-N
XLogP20.70
TPSA299.33 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001717.20
LogP ≤ 520.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[2-(3H-imidazo[4,5-b]pyridin-6-yl)-ethylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9873212
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[2-(3H-imidazo[4,5-b]pyridin-6-yl)-ethylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9894997
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[4-(3H-imidazo[4,5-b]pyridin-6-yl)-butylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9938925
methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70649710
methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89504905
methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylprop-2-enyl]carbamate
CID 89688799
1-(4,4-difluoropiperidin-1-yl)-2-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
CID 117815703
1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[(2R)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
CID 117827920
1-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]-2-(4-fluoro-4-methylpiperidin-1-yl)ethane-1,2-dione
CID 117828022
methyl N-[(1R)-2-[2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 117914969
methyl N-[(1R)-2-[2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 117914979
1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
CID 118459858

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 157398396) is N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CN3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The InChIKey is BMVUKQQKBDHLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C26H34N6O.C26H27N5O.C23H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24;1-5-31-12-14-32(15-13-31)18-19-6-7-22(29-25(33)24-28-17-23(27-4)30-24)21(16-19)20-8-10-26(2,3)11-9-20;1-26(2)13-11-19(12-14-26)21-16-18(7-9-20-6-4-5-15-28-20)8-10-22(21)30-25(32)24-29-17-23(27-3)31-24;1-24-21-15-25-22(27-21)23(30)26-20-9-8-17(16-29-12-10-28(2)11-13-29)14-19(20)18-6-4-3-5-7-18/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33);6-8,16-17H,5,9-15,18H2,1-3H3,(H,28,30)(H,29,33);4-6,8,10-11,15-17H,7,9,12-14H2,1-2H3,(H,29,31)(H,30,32);6,8-9,14-15H,3-5,7,10-13,16H2,2H3,(H,25,27)(H,26,30).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1717.20 g/mol, XLogP of 20.70, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 157398396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).