N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C25H26N4O3 — CID 5309399

IUPACN-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1
InChIInChI=1S/C25H26N4O3/c1-17-7-8-22-20(13-17)24-21(25(31)32-22)14-26-29(24)16-23(30)27-19-9-11-28(12-10-19)15-18-5-3-2-4-6-18/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,30)
InChIKeyGKMXWTJHUDLKQM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.23
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 5309399) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID5309399
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1
InChIInChI=1S/C25H26N4O3/c1-17-7-8-22-20(13-17)24-21(25(31)32-22)14-26-29(24)16-23(30)27-19-9-11-28(12-10-19)15-18-5-3-2-4-6-18/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,30)
InChIKeyGKMXWTJHUDLKQM-UHFFFAOYSA-N
XLogP3.23
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 5309399) is N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is GKMXWTJHUDLKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-7-8-22-20(13-17)24-21(25(31)32-22)14-26-29(24)16-23(30)27-19-9-11-28(12-10-19)15-18-5-3-2-4-6-18/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,30).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 430.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 5309399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).