methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate

C23H38IN4O4P — CID 145047926

IUPACmethyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C23H38IN4O4P/c1-22(2,3)32-21(30)27(7)12-11-26(6)14-17-15-28(33-24)25-19(17)16-9-10-23(4,5)18(13-16)20(29)31-8/h13,15,18,33H,9-12,14H2,1-8H3
InChIKeyDNCWFJAZDMZFQI-UHFFFAOYSA-N
MW592.46 g/mol
LogP4.97
Rot. Bonds8

About methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 145047926) has the molecular formula C23H38IN4O4P and a molecular weight of 592.46 g/mol. Its IUPAC name is methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID145047926
Molecular FormulaC23H38IN4O4P
Molecular Weight592.46 g/mol
Exact Mass592.17
IUPAC Namemethyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C23H38IN4O4P/c1-22(2,3)32-21(30)27(7)12-11-26(6)14-17-15-28(33-24)25-19(17)16-9-10-23(4,5)18(13-16)20(29)31-8/h13,15,18,33H,9-12,14H2,1-8H3
InChIKeyDNCWFJAZDMZFQI-UHFFFAOYSA-N
XLogP4.97
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 145047887
tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 145047885
tert-butyl N-[2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 131745702
tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971552
benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90463262
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 131985935
tert-butyl N-methyl-N-[2-[methyl-[[3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 131985904
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-methyl-N-[2-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]ethyl]carbamate
CID 118190485
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950
tert-butyl N-methyl-N-[2-[methyl-[(2-methyloxiran-2-yl)methyl]amino]ethyl]carbamate
CID 87851835
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 145047926) is methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1C=C(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C.
What is the InChIKey of methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is DNCWFJAZDMZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38IN4O4P/c1-22(2,3)32-21(30)27(7)12-11-26(6)14-17-15-28(33-24)25-19(17)16-9-10-23(4,5)18(13-16)20(29)31-8/h13,15,18,33H,9-12,14H2,1-8H3.
What are the key properties of methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 592.46 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 145047926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).