propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

C25H34N4O5 — CID 69167998

IUPACpropan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C25H34N4O5/c1-16(2)33-24(32)19-13-18(14-26)22(27-20(19)15-29-10-6-7-21(29)30)28-11-8-17(9-12-28)23(31)34-25(3,4)5/h13,16-17H,6-12,15H2,1-5H3
InChIKeyHBKZVJVQWUJCQS-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.20
Rot. Bonds6

About propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 69167998) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID69167998
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Namepropan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C25H34N4O5/c1-16(2)33-24(32)19-13-18(14-26)22(27-20(19)15-29-10-6-7-21(29)30)28-11-8-17(9-12-28)23(31)34-25(3,4)5/h13,16-17H,6-12,15H2,1-5H3
InChIKeyHBKZVJVQWUJCQS-UHFFFAOYSA-N
XLogP3.20
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 69167998) is propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O.
What is the InChIKey of propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is HBKZVJVQWUJCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-16(2)33-24(32)19-13-18(14-26)22(27-20(19)15-29-10-6-7-21(29)30)28-11-8-17(9-12-28)23(31)34-25(3,4)5/h13,16-17H,6-12,15H2,1-5H3.
What are the key properties of propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 69167998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).