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

C25H42IN4O4P — CID 145047887

IUPACmethyl 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
SMILESCCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)=CC(C(=O)OC)C1(C)C
InChIInChI=1S/C25H42IN4O4P/c1-10-19-13-17(14-20(22(31)33-9)25(19,5)6)21-18(16-30(27-21)35-26)15-28(7)11-12-29(8)23(32)34-24(2,3)4/h14,16,19-20,35H,10-13,15H2,1-9H3
InChIKeyQBICHOVSQGCLTM-UHFFFAOYSA-N
MW620.51 g/mol
LogP5.60
Rot. Bonds9

About 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

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 (PubChem CID 145047887) has the molecular formula C25H42IN4O4P and a molecular weight of 620.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID145047887
Molecular FormulaC25H42IN4O4P
Molecular Weight620.51 g/mol
Exact Mass620.20
IUPAC Namemethyl 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
SMILESCCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)=CC(C(=O)OC)C1(C)C
InChIInChI=1S/C25H42IN4O4P/c1-10-19-13-17(14-20(22(31)33-9)25(19,5)6)21-18(16-30(27-21)35-26)15-28(7)11-12-29(8)23(32)34-24(2,3)4/h14,16,19-20,35H,10-13,15H2,1-9H3
InChIKeyQBICHOVSQGCLTM-UHFFFAOYSA-N
XLogP5.60
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 55.60
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)=CC(C(=O)OC)C1(C)C.
What is the InChIKey of 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?
The InChIKey is QBICHOVSQGCLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42IN4O4P/c1-10-19-13-17(14-20(22(31)33-9)25(19,5)6)21-18(16-30(27-21)35-26)15-28(7)11-12-29(8)23(32)34-24(2,3)4/h14,16,19-20,35H,10-13,15H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 620.51 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).