tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate

C42H52N6O6 — CID 178055528

IUPACtert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate
SMILES[H]/N=C/c1cc(C2CCCN2C)n(C(=O)OC(C)(C)C)c1/C=C/c1ccc(OCCC2CCN(c3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)nc1
InChIInChI=1S/C42H52N6O6/c1-42(2,3)54-41(52)48-35(31(25-43)24-38(48)37-11-6-19-45(37)4)14-12-30-13-15-39(44-26-30)53-23-18-29-16-20-46(21-17-29)36-10-5-9-33-34(36)27-47(40(33)51)32(28-50)8-7-22-49/h5,9-10,12-15,22,24-26,28-29,32,37,43H,6-8,11,16-21,23,27H2,1-4H3/b14-12+,43-25+
InChIKeyMZPHSOIHVZCMQR-IYTKZYIOSA-N
MW736.91 g/mol
LogP6.79
Rot. Bonds14

About tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate

tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate (PubChem CID 178055528) has the molecular formula C42H52N6O6 and a molecular weight of 736.91 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate
PubChem CID178055528
Molecular FormulaC42H52N6O6
Molecular Weight736.91 g/mol
Exact Mass736.39
IUPAC Nametert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate
SMILES[H]/N=C/c1cc(C2CCCN2C)n(C(=O)OC(C)(C)C)c1/C=C/c1ccc(OCCC2CCN(c3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)nc1
InChIInChI=1S/C42H52N6O6/c1-42(2,3)54-41(52)48-35(31(25-43)24-38(48)37-11-6-19-45(37)4)14-12-30-13-15-39(44-26-30)53-23-18-29-16-20-46(21-17-29)36-10-5-9-33-34(36)27-47(40(33)51)32(28-50)8-7-22-49/h5,9-10,12-15,22,24-26,28-29,32,37,43H,6-8,11,16-21,23,27H2,1-4H3/b14-12+,43-25+
InChIKeyMZPHSOIHVZCMQR-IYTKZYIOSA-N
XLogP6.79
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate with MolForge

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Related Compounds

2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
CID 178055583
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 178055857
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl (3S)-3-(2-quinoxalin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172159
4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 178055933
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate (CID 178055528) is tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate is [H]/N=C/c1cc(C2CCCN2C)n(C(=O)OC(C)(C)C)c1/C=C/c1ccc(OCCC2CCN(c3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)nc1.
What is the InChIKey of tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate?
The InChIKey is MZPHSOIHVZCMQR-IYTKZYIOSA-N. The full InChI is InChI=1S/C42H52N6O6/c1-42(2,3)54-41(52)48-35(31(25-43)24-38(48)37-11-6-19-45(37)4)14-12-30-13-15-39(44-26-30)53-23-18-29-16-20-46(21-17-29)36-10-5-9-33-34(36)27-47(40(33)51)32(28-50)8-7-22-49/h5,9-10,12-15,22,24-26,28-29,32,37,43H,6-8,11,16-21,23,27H2,1-4H3/b14-12+,43-25+.
What are the key properties of tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate?
tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate has a molecular weight of 736.91 g/mol, XLogP of 6.79, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-[6-[2-[1-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]-3-pyridinyl]ethenyl]-3-methanimidoyl-5-(1-methylpyrrolidin-2-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 178055528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).