(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C22H32N4O4 — CID 158559599

IUPAC(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCN1CCC(OC(=O)N2CC3(CC3)CC2C(=O)NC(C#N)CC2CCCC2=O)CC1
InChIInChI=1S/C22H32N4O4/c1-25-9-5-17(6-10-25)30-21(29)26-14-22(7-8-22)12-18(26)20(28)24-16(13-23)11-15-3-2-4-19(15)27/h15-18H,2-12,14H2,1H3,(H,24,28)
InChIKeyHQSHGCHAELZPSQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.84
Rot. Bonds5

About (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 158559599) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID158559599
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCN1CCC(OC(=O)N2CC3(CC3)CC2C(=O)NC(C#N)CC2CCCC2=O)CC1
InChIInChI=1S/C22H32N4O4/c1-25-9-5-17(6-10-25)30-21(29)26-14-22(7-8-22)12-18(26)20(28)24-16(13-23)11-15-3-2-4-19(15)27/h15-18H,2-12,14H2,1H3,(H,24,28)
InChIKeyHQSHGCHAELZPSQ-UHFFFAOYSA-N
XLogP1.84
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 158559599) is (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CN1CCC(OC(=O)N2CC3(CC3)CC2C(=O)NC(C#N)CC2CCCC2=O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is HQSHGCHAELZPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-25-9-5-17(6-10-25)30-21(29)26-14-22(7-8-22)12-18(26)20(28)24-16(13-23)11-15-3-2-4-19(15)27/h15-18H,2-12,14H2,1H3,(H,24,28).
What are the key properties of (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 158559599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).