tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate

C27H42N4O5 — CID 54024632

IUPACtert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(C)NC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C27H42N4O5/c1-6-35-24(32)17-19(2)29-25(33)22-7-8-23(28-18-22)30-13-9-20(10-14-30)21-11-15-31(16-12-21)26(34)36-27(3,4)5/h7-8,18-21H,6,9-17H2,1-5H3,(H,29,33)
InChIKeyLBHSQHVVJFJWEV-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 54024632) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID54024632
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Nametert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(C)NC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C27H42N4O5/c1-6-35-24(32)17-19(2)29-25(33)22-7-8-23(28-18-22)30-13-9-20(10-14-30)21-11-15-31(16-12-21)26(34)36-27(3,4)5/h7-8,18-21H,6,9-17H2,1-5H3,(H,29,33)
InChIKeyLBHSQHVVJFJWEV-UHFFFAOYSA-N
XLogP4.02
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate (CID 54024632) is tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate is CCOC(=O)CC(C)NC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is LBHSQHVVJFJWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-6-35-24(32)17-19(2)29-25(33)22-7-8-23(28-18-22)30-13-9-20(10-14-30)21-11-15-31(16-12-21)26(34)36-27(3,4)5/h7-8,18-21H,6,9-17H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-[(4-ethoxy-4-oxobutan-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54024632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).