methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate

C20H30IN4O5P — CID 171067700

IUPACmethyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate
SMILESCOC(=O)c1cc(NCCOCCCCNC(=O)OC(C)(C)C)c2cnn(PI)c2c1
InChIInChI=1S/C20H30IN4O5P/c1-20(2,3)30-19(27)23-7-5-6-9-29-10-8-22-16-11-14(18(26)28-4)12-17-15(16)13-24-25(17)31-21/h11-13,22,31H,5-10H2,1-4H3,(H,23,27)
InChIKeyJCBPTHGYPVTXJW-UHFFFAOYSA-N
MW564.36 g/mol
LogP4.35
Rot. Bonds11

About methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate

methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate (PubChem CID 171067700) has the molecular formula C20H30IN4O5P and a molecular weight of 564.36 g/mol. Its IUPAC name is methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate
PubChem CID171067700
Molecular FormulaC20H30IN4O5P
Molecular Weight564.36 g/mol
Exact Mass564.10
IUPAC Namemethyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate
SMILESCOC(=O)c1cc(NCCOCCCCNC(=O)OC(C)(C)C)c2cnn(PI)c2c1
InChIInChI=1S/C20H30IN4O5P/c1-20(2,3)30-19(27)23-7-5-6-9-29-10-8-22-16-11-14(18(26)28-4)12-17-15(16)13-24-25(17)31-21/h11-13,22,31H,5-10H2,1-4H3,(H,23,27)
InChIKeyJCBPTHGYPVTXJW-UHFFFAOYSA-N
XLogP4.35
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate
CID 171067097
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
CID 171066422
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate
CID 171067780
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574

Frequently Asked Questions

What is the IUPAC name of methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate?
The IUPAC name of methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate (CID 171067700) is methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate.
What is the SMILES notation for methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate?
The canonical SMILES for methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate is COC(=O)c1cc(NCCOCCCCNC(=O)OC(C)(C)C)c2cnn(PI)c2c1.
What is the InChIKey of methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate?
The InChIKey is JCBPTHGYPVTXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30IN4O5P/c1-20(2,3)30-19(27)23-7-5-6-9-29-10-8-22-16-11-14(18(26)28-4)12-17-15(16)13-24-25(17)31-21/h11-13,22,31H,5-10H2,1-4H3,(H,23,27).
What are the key properties of methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate?
methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate has a molecular weight of 564.36 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate is sourced from PubChem (CID 171067700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).