N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C22H28N4O3 — CID 20873112

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCC1CCCC(C)N1CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C22H28N4O3/c1-15-7-5-8-16(2)25(15)12-6-11-23-20(27)14-26-21-17-9-3-4-10-19(17)29-22(28)18(21)13-24-26/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3,(H,23,27)
InChIKeyCQODBKOOIPULNO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.91
Rot. Bonds6

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 20873112) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID20873112
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCC1CCCC(C)N1CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C22H28N4O3/c1-15-7-5-8-16(2)25(15)12-6-11-23-20(27)14-26-21-17-9-3-4-10-19(17)29-22(28)18(21)13-24-26/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3,(H,23,27)
InChIKeyCQODBKOOIPULNO-UHFFFAOYSA-N
XLogP2.91
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 20873112) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is CQODBKOOIPULNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-7-5-8-16(2)25(15)12-6-11-23-20(27)14-26-21-17-9-3-4-10-19(17)29-22(28)18(21)13-24-26/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 20873112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).