N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C91H96N20O11S — CID 160731415

IUPACN-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN=C(NSOOC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(NC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C24H24N4O3.C23H23N7O.C23H26N6O3S.C21H23N3O4/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17;1-24-21-11-10-20(28-21)22(31)29-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-26-23(27-14-17)30-25-2;1-24-21-11-10-20(27-21)22(30)28-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-25-23(26-14-17)29-33-32-31-2;1-13-10-22-19(23-13)20(25)24-18-8-7-15(16-11-27-21(26)28-12-16)9-17(18)14-5-3-2-4-6-14/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31);6,8-9,11-12,17H,3-5,7,10,13-14H2,(H,29,31)(H2,26,27,30);6,8-9,11-12,17H,3-5,7,10,13-14H2,2H3,(H,28,30)(H2,25,26,29);5,7-10,16H,2-4,6,11-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyRUJWIMUEIGJZOI-UHFFFAOYSA-N
MW1677.96 g/mol
LogP15.26
Rot. Bonds19

About N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 160731415) has the molecular formula C91H96N20O11S and a molecular weight of 1677.96 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID160731415
Molecular FormulaC91H96N20O11S
Molecular Weight1677.96 g/mol
Exact Mass1676.73
IUPAC NameN-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN=C(NSOOC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(NC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C24H24N4O3.C23H23N7O.C23H26N6O3S.C21H23N3O4/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17;1-24-21-11-10-20(28-21)22(31)29-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-26-23(27-14-17)30-25-2;1-24-21-11-10-20(27-21)22(30)28-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-25-23(26-14-17)29-33-32-31-2;1-13-10-22-19(23-13)20(25)24-18-8-7-15(16-11-27-21(26)28-12-16)9-17(18)14-5-3-2-4-6-14/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31);6,8-9,11-12,17H,3-5,7,10,13-14H2,(H,29,31)(H2,26,27,30);6,8-9,11-12,17H,3-5,7,10,13-14H2,2H3,(H,28,30)(H2,25,26,29);5,7-10,16H,2-4,6,11-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyRUJWIMUEIGJZOI-UHFFFAOYSA-N
XLogP15.26
TPSA375.77 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.96
LogP ≤ 515.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide
CID 157632444
4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide
CID 159683084
N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 160631758

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 160731415) is N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN=C(NSOOC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(NC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is RUJWIMUEIGJZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C23H23N7O.C23H26N6O3S.C21H23N3O4/c1-3-18-14-25-23(26-18)24(31)27-20-10-9-16(11-19(20)15-7-5-4-6-8-15)17-12-21(29)28(2)22(30)13-17;1-24-21-11-10-20(28-21)22(31)29-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-26-23(27-14-17)30-25-2;1-24-21-11-10-20(27-21)22(30)28-19-9-8-16(12-18(19)15-6-4-3-5-7-15)17-13-25-23(26-14-17)29-33-32-31-2;1-13-10-22-19(23-13)20(25)24-18-8-7-15(16-11-27-21(26)28-12-16)9-17(18)14-5-3-2-4-6-14/h1,7,9-11,14,17H,4-6,8,12-13H2,2H3,(H,25,26)(H,27,31);6,8-9,11-12,17H,3-5,7,10,13-14H2,(H,29,31)(H2,26,27,30);6,8-9,11-12,17H,3-5,7,10,13-14H2,2H3,(H,28,30)(H2,25,26,29);5,7-10,16H,2-4,6,11-12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 1677.96 g/mol, XLogP of 15.26, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-[2-(methylperoxysulfanylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 160731415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).