N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

C25H27ClN2O3 — CID 35574690

About N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 35574690) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• PubChem CID: 35574690
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• SMILES: Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2c1
• InChI: InChI=1S/C25H27ClN2O3/c1-16-12-17(2)24-19(13-16)22(29)14-23(31-24)25(30)27-15-21(28-10-6-3-7-11-28)18-8-4-5-9-20(18)26/h4-5,8-9,12-14,21H,3,6-7,10-11,15H2,1-2H3,(H,27,30)/t21-/m1/s1
• InChIKey: GRNASWDDIHBRKY-OAQYLSRUSA-N
• XLogP: 5.02
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (CID 35574690) is N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2c1.

What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The InChIKey is GRNASWDDIHBRKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-16-12-17(2)24-19(13-16)22(29)14-23(31-24)25(30)27-15-21(28-10-6-3-7-11-28)18-8-4-5-9-20(18)26/h4-5,8-9,12-14,21H,3,6-7,10-11,15H2,1-2H3,(H,27,30)/t21-/m1/s1.

What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35574690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).