tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate

C30H42N4O6 — CID 172590476

IUPACtert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCN(Cc1cc(C2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C30H42N4O6/c1-30(2,3)40-29(39)34-15-11-21(12-16-34)28(38)33-13-9-20(10-14-33)22-5-6-23(19-35)24(17-22)18-32(4)25-7-8-26(36)31-27(25)37/h5-6,17,19-21,25H,7-16,18H2,1-4H3,(H,31,36,37)
InChIKeyZIGAAQLWZICBKI-UHFFFAOYSA-N
MW554.69 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 172590476) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID172590476
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Nametert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCN(Cc1cc(C2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C30H42N4O6/c1-30(2,3)40-29(39)34-15-11-21(12-16-34)28(38)33-13-9-20(10-14-33)22-5-6-23(19-35)24(17-22)18-32(4)25-7-8-26(36)31-27(25)37/h5-6,17,19-21,25H,7-16,18H2,1-4H3,(H,31,36,37)
InChIKeyZIGAAQLWZICBKI-UHFFFAOYSA-N
XLogP3.09
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
CID 178099863
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 167300759
tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
tert-butyl 4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]piperidine-1-carboxylate
CID 167009795
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate
CID 170771086
tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate
CID 176912990
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
CID 167469905
4-[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166960483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 172590476) is tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate is CN(Cc1cc(C2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is ZIGAAQLWZICBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-30(2,3)40-29(39)34-15-11-21(12-16-34)28(38)33-13-9-20(10-14-33)22-5-6-23(19-35)24(17-22)18-32(4)25-7-8-26(36)31-27(25)37/h5-6,17,19-21,25H,7-16,18H2,1-4H3,(H,31,36,37).
What are the key properties of tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 172590476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).