ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate

C29H39N3O5 — CID 42166229

IUPACethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)CC1
InChIInChI=1S/C29H39N3O5/c1-2-37-29(36)22-13-17-31(18-14-22)26(33)21-11-15-30(16-12-21)24-10-6-9-23-25(24)28(35)32(27(23)34)19-20-7-4-3-5-8-20/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3
InChIKeyXHFQVEXMZVSBTQ-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.88
Rot. Bonds6

About ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42166229) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID42166229
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nameethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)CC1
InChIInChI=1S/C29H39N3O5/c1-2-37-29(36)22-13-17-31(18-14-22)26(33)21-11-15-30(16-12-21)24-10-6-9-23-25(24)28(35)32(27(23)34)19-20-7-4-3-5-8-20/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3
InChIKeyXHFQVEXMZVSBTQ-UHFFFAOYSA-N
XLogP3.88
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 118755188
2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42172001
ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 125157127
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683
ethyl 1-[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9350886
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 42166229) is ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)CC1.
What is the InChIKey of ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is XHFQVEXMZVSBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-2-37-29(36)22-13-17-31(18-14-22)26(33)21-11-15-30(16-12-21)24-10-6-9-23-25(24)28(35)32(27(23)34)19-20-7-4-3-5-8-20/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3.
What are the key properties of ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42166229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).