ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C25H29N3O4 — CID 5309591

IUPACethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-3-32-25(31)27-13-11-20(12-14-27)28-16-19-5-4-6-21(22(19)24(28)30)23(29)26-15-18-9-7-17(2)8-10-18/h4-10,20H,3,11-16H2,1-2H3,(H,26,29)
InChIKeySBFFQTUKPKGDRO-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5309591) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5309591
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-3-32-25(31)27-13-11-20(12-14-27)28-16-19-5-4-6-21(22(19)24(28)30)23(29)26-15-18-9-7-17(2)8-10-18/h4-10,20H,3,11-16H2,1-2H3,(H,26,29)
InChIKeySBFFQTUKPKGDRO-UHFFFAOYSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253927
N-benzyl-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
CID 6621987
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207
ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122143
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[4-hydroxy-5-oxo-3-[(4-phenylcyclohexyl)carbamoyl]-2H-pyrrol-1-yl]piperidine-1-carboxylate
CID 90332286
ethyl 4-[acetyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165684
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 71793846
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
ethyl 4-[[3-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 59406387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5309591) is ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is SBFFQTUKPKGDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-32-25(31)27-13-11-20(12-14-27)28-16-19-5-4-6-21(22(19)24(28)30)23(29)26-15-18-9-7-17(2)8-10-18/h4-10,20H,3,11-16H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylphenyl)methylcarbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5309591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).