N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane

C107H137N17O12 — CID 159032843

About N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane

N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane (PubChem CID 159032843) has the molecular formula C107H137N17O12 and a molecular weight of 1853.38 g/mol. Its IUPAC name is N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane.

Molecular Properties

• Compound Name: N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane
• PubChem CID: 159032843
• Molecular Formula: C107H137N17O12
• Molecular Weight: 1853.38 g/mol
• Exact Mass: 1852.06
• IUPAC Name: N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane
• SMILES: C.C.C.Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(CC)(CC)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(CC)C(=O)N(CC)C3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(CCO)C(=O)N(CCO)C3)cc2C2=CCCCC2)=N1
• InChI: InChI=1S/2C28H35N5O2.C26H31N5O4.C22H24N2O4.3CH4/c1-6-28(7-2)14-12-19(13-15-28)22-16-20(21-17-32(4)27(35)33(5)18-21)8-9-23(22)31-26(34)24-10-11-25(29-3)30-24;1-6-32-17-21(18-33(7-2)27(32)35)20-8-9-23(31-26(34)24-10-11-25(29-5)30-24)22(16-20)19-12-14-28(3,4)15-13-19;1-27-24-10-9-23(28-24)25(34)29-22-8-7-19(15-21(22)18-5-3-2-4-6-18)20-16-30(11-13-32)26(35)31(17-20)12-14-33;1-14-11-23-21(24-14)20(25)10-17-8-7-16(18-12-27-22(26)28-13-18)9-19(17)15-5-3-2-4-6-15;;;/h8-9,11-12,16,21H,6-7,10,13-15,17-18H2,1-2,4-5H3,(H,31,34);8-9,11-12,16,21H,6-7,10,13-15,17-18H2,1-4H3,(H,31,34);5,7-8,10,15,20,32-33H,2-4,6,9,11-14,16-17H2,(H,29,34);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);3*1H4
• InChIKey: JVCANWFOXPTSOO-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 329.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.38
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane?

The IUPAC name of N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane (CID 159032843) is N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane.

What is the SMILES notation for N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane?

The canonical SMILES for N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane is C.C.C.Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(CC)(CC)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(CC)C(=O)N(CC)C3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CN(CCO)C(=O)N(CCO)C3)cc2C2=CCCCC2)=N1.

What is the InChIKey of N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane?

The InChIKey is JVCANWFOXPTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H35N5O2.C26H31N5O4.C22H24N2O4.3CH4/c1-6-28(7-2)14-12-19(13-15-28)22-16-20(21-17-32(4)27(35)33(5)18-21)8-9-23(22)31-26(34)24-10-11-25(29-3)30-24;1-6-32-17-21(18-33(7-2)27(32)35)20-8-9-23(31-26(34)24-10-11-25(29-5)30-24)22(16-20)19-12-14-28(3,4)15-13-19;1-27-24-10-9-23(28-24)25(34)29-22-8-7-19(15-21(22)18-5-3-2-4-6-18)20-16-30(11-13-32)26(35)31(17-20)12-14-33;1-14-11-23-21(24-14)20(25)10-17-8-7-16(18-12-27-22(26)28-13-18)9-19(17)15-5-3-2-4-6-15;;;/h8-9,11-12,16,21H,6-7,10,13-15,17-18H2,1-2,4-5H3,(H,31,34);8-9,11-12,16,21H,6-7,10,13-15,17-18H2,1-4H3,(H,31,34);5,7-8,10,15,20,32-33H,2-4,6,9,11-14,16-17H2,(H,29,34);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);3*1H4.

What are the key properties of N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane?

N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane has a molecular weight of 1853.38 g/mol, XLogP of 20.62, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-bis(2-hydroxyethyl)-2-oxo-1,3-diazinan-5-yl]-2-(cyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;N-[2-(4,4-diethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(1,3-diethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methane is sourced from PubChem (CID 159032843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).