ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate

C27H33N3O5 — CID 3582866

IUPACethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(NC3c4ccccc4C(=O)N3CCCOC)c2)C1
InChIInChI=1S/C27H33N3O5/c1-3-35-27(33)20-10-7-14-29(18-20)25(31)19-9-6-11-21(17-19)28-24-22-12-4-5-13-23(22)26(32)30(24)15-8-16-34-2/h4-6,9,11-13,17,20,24,28H,3,7-8,10,14-16,18H2,1-2H3
InChIKeyRMFMZQJLLPCUGT-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.70
Rot. Bonds9

About ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate

ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate (PubChem CID 3582866) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
PubChem CID3582866
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(NC3c4ccccc4C(=O)N3CCCOC)c2)C1
InChIInChI=1S/C27H33N3O5/c1-3-35-27(33)20-10-7-14-29(18-20)25(31)19-9-6-11-21(17-19)28-24-22-12-4-5-13-23(22)26(32)30(24)15-8-16-34-2/h4-6,9,11-13,17,20,24,28H,3,7-8,10,14-16,18H2,1-2H3
InChIKeyRMFMZQJLLPCUGT-UHFFFAOYSA-N
XLogP3.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42663516
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 31469286
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 42663612
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate (CID 3582866) is ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(NC3c4ccccc4C(=O)N3CCCOC)c2)C1.
What is the InChIKey of ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The InChIKey is RMFMZQJLLPCUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-35-27(33)20-10-7-14-29(18-20)25(31)19-9-6-11-21(17-19)28-24-22-12-4-5-13-23(22)26(32)30(24)15-8-16-34-2/h4-6,9,11-13,17,20,24,28H,3,7-8,10,14-16,18H2,1-2H3.
What are the key properties of ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).