methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C27H36IN4O5- — CID 178160976

IUPACmethyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[I-]COC(=O)N1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C27H36IN4O5/c1-28-17-37-27(36)31-12-6-18(7-13-31)15-30-10-8-19(9-11-30)20-2-3-22-21(14-20)16-32(26(22)35)23-4-5-24(33)29-25(23)34/h2-3,14,18-19,23H,4-13,15-17H2,1H3,(H,29,33,34)/q-1
InChIKeyGAEQGJWNCBNKRC-UHFFFAOYSA-N
MW623.51 g/mol
LogP-0.85
Rot. Bonds6

About methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 178160976) has the molecular formula C27H36IN4O5- and a molecular weight of 623.51 g/mol. Its IUPAC name is methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID178160976
Molecular FormulaC27H36IN4O5-
Molecular Weight623.51 g/mol
Exact Mass623.17
IUPAC Namemethyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[I-]COC(=O)N1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C27H36IN4O5/c1-28-17-37-27(36)31-12-6-18(7-13-31)15-30-10-8-19(9-11-30)20-2-3-22-21(14-20)16-32(26(22)35)23-4-5-24(33)29-25(23)34/h2-3,14,18-19,23H,4-13,15-17H2,1H3,(H,29,33,34)/q-1
InChIKeyGAEQGJWNCBNKRC-UHFFFAOYSA-N
XLogP-0.85
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.51
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-[3-oxo-6-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172590709
1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 167293609
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164864624
ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161175
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 166469598
ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
CID 178161563
tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 172592325
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798

Frequently Asked Questions

What is the IUPAC name of methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 178160976) is methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is C[I-]COC(=O)N1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GAEQGJWNCBNKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN4O5/c1-28-17-37-27(36)31-12-6-18(7-13-31)15-30-10-8-19(9-11-30)20-2-3-22-21(14-20)16-32(26(22)35)23-4-5-24(33)29-25(23)34/h2-3,14,18-19,23H,4-13,15-17H2,1H3,(H,29,33,34)/q-1.
What are the key properties of methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 623.51 g/mol, XLogP of -0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).