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

C70H75N13O8S — CID 157312517

IUPAC2-[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
SMILESCc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.O=S=O.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(CC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C24H24N6O.C24H27N5O.C22H24N2O4.O2S/c1-25-23-11-10-21(29-23)22(31)13-18-9-8-17(12-20(18)16-6-4-3-5-7-16)19-14-27-24(28-15-19)30-26-2;1-25-23-11-10-21(29-23)22(30)13-18-9-8-17(19-14-27-24(26-2)28-15-19)12-20(18)16-6-4-3-5-7-16;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;1-3-2/h6,8-9,11-12,19H,3-5,7,10,13-15H2,(H2,27,28,30);6,8-9,11-12,19H,3-5,7,10,13-15H2,2H3,(H2,26,27,28);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);
InChIKeyBDEZMNNDQJUOOX-UHFFFAOYSA-N
MW1258.52 g/mol
LogP11.13
Rot. Bonds15

About 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

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 (PubChem CID 157312517) has the molecular formula C70H75N13O8S and a molecular weight of 1258.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157312517
Molecular FormulaC70H75N13O8S
Molecular Weight1258.52 g/mol
Exact Mass1257.56
IUPAC Name2-[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
SMILESCc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.O=S=O.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(CC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1
InChIInChI=1S/C24H24N6O.C24H27N5O.C22H24N2O4.O2S/c1-25-23-11-10-21(29-23)22(31)13-18-9-8-17(12-20(18)16-6-4-3-5-7-16)19-14-27-24(28-15-19)30-26-2;1-25-23-11-10-21(29-23)22(30)13-18-9-8-17(19-14-27-24(26-2)28-15-19)12-20(18)16-6-4-3-5-7-16;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;1-3-2/h6,8-9,11-12,19H,3-5,7,10,13-15H2,(H2,27,28,30);6,8-9,11-12,19H,3-5,7,10,13-15H2,2H3,(H2,26,27,28);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);
InChIKeyBDEZMNNDQJUOOX-UHFFFAOYSA-N
XLogP11.13
TPSA260.20 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.52
LogP ≤ 511.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one
CID 58386976
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386993
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
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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;methyl N-[5-[4-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate;sulfur dioxide
CID 160202057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 157312517) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.O=S=O.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(CC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1.
What is the InChIKey of 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?
The InChIKey is BDEZMNNDQJUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C24H27N5O.C22H24N2O4.O2S/c1-25-23-11-10-21(29-23)22(31)13-18-9-8-17(12-20(18)16-6-4-3-5-7-16)19-14-27-24(28-15-19)30-26-2;1-25-23-11-10-21(29-23)22(30)13-18-9-8-17(19-14-27-24(26-2)28-15-19)12-20(18)16-6-4-3-5-7-16;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;1-3-2/h6,8-9,11-12,19H,3-5,7,10,13-15H2,(H2,27,28,30);6,8-9,11-12,19H,3-5,7,10,13-15H2,2H3,(H2,26,27,28);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);.
What are the key properties of 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?
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 has a molecular weight of 1258.52 g/mol, XLogP of 11.13, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157312517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).