ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate

C28H31N3O8 — CID 108930323

IUPACethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3ccc4c(c3)C(=O)N(CCCOC)C4=O)CC2)cc1
InChIInChI=1S/C28H31N3O8/c1-3-38-28(36)39-21-8-5-18(6-9-21)25(33)30-14-11-20(12-15-30)29-24(32)19-7-10-22-23(17-19)27(35)31(26(22)34)13-4-16-37-2/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,32)
InChIKeyDNZPEKXXTUHSNB-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.89
Rot. Bonds9

About ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108930323) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108930323
Molecular FormulaC28H31N3O8
Molecular Weight537.57 g/mol
Exact Mass537.21
IUPAC Nameethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3ccc4c(c3)C(=O)N(CCCOC)C4=O)CC2)cc1
InChIInChI=1S/C28H31N3O8/c1-3-38-28(36)39-21-8-5-18(6-9-21)25(33)30-14-11-20(12-15-30)29-24(32)19-7-10-22-23(17-19)27(35)31(26(22)34)13-4-16-37-2/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,32)
InChIKeyDNZPEKXXTUHSNB-UHFFFAOYSA-N
XLogP2.89
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate with MolForge

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Related Compounds

2-(3-methoxypropyl)-1,3-dioxo-N-(1-pentanoylpiperidin-4-yl)isoindole-5-carboxamide
CID 108551812
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 55688991
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674176
[4-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108557245
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
[4-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108548636
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate (CID 108930323) is ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3ccc4c(c3)C(=O)N(CCCOC)C4=O)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is DNZPEKXXTUHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-3-38-28(36)39-21-8-5-18(6-9-21)25(33)30-14-11-20(12-15-30)29-24(32)19-7-10-22-23(17-19)27(35)31(26(22)34)13-4-16-37-2/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,32).
What are the key properties of ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 537.57 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108930323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).