tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

C28H36N4O4 — CID 91443221

IUPACtert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C28H36N4O4/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyAQTKLKASMPAEJS-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 91443221) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID91443221
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C28H36N4O4/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyAQTKLKASMPAEJS-UHFFFAOYSA-N
XLogP4.42
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 59478300
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
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CID 172875964
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
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CID 66587122
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tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
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tert-butyl 4-[3-[(2S)-1-methoxypropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidine-1-carboxylate
CID 69494076
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 91443221) is tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is CC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is AQTKLKASMPAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91443221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).