1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one

C22H26N4O3 — CID 5309650

IUPAC1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H26N4O3/c27-20(25-12-8-16(9-13-25)24-10-4-1-5-11-24)15-26-21-17-6-2-3-7-19(17)29-22(28)18(21)14-23-26/h2-3,6-7,14,16H,1,4-5,8-13,15H2
InChIKeyLKDOQVROAKLQNB-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.62
Rot. Bonds3

About 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one

1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 5309650) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID5309650
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H26N4O3/c27-20(25-12-8-16(9-13-25)24-10-4-1-5-11-24)15-26-21-17-6-2-3-7-19(17)29-22(28)18(21)14-23-26/h2-3,6-7,14,16H,1,4-5,8-13,15H2
InChIKeyLKDOQVROAKLQNB-UHFFFAOYSA-N
XLogP2.62
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (CID 5309650) is 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is LKDOQVROAKLQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-20(25-12-8-16(9-13-25)24-10-4-1-5-11-24)15-26-21-17-6-2-3-7-19(17)29-22(28)18(21)14-23-26/h2-3,6-7,14,16H,1,4-5,8-13,15H2.
What are the key properties of 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).