6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide

C25H33N5O4 — CID 155130966

About 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide

6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 155130966) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 155130966
• Molecular Formula: C25H33N5O4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.25
• IUPAC Name: 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: CCOc1nc(N2CCN(C(C)=O)CC2)ccc1C(=O)NCC(O)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C25H33N5O4/c1-3-34-25-20(8-9-23(28-25)30-12-10-29(11-13-30)17(2)31)24(33)27-16-22(32)21-14-18-6-4-5-7-19(18)15-26-21/h4-9,21-22,26,32H,3,10-16H2,1-2H3,(H,27,33)/t21-,22?/m0/s1
• InChIKey: JXTKLVOCKGMTME-HMTLIYDFSA-N
• XLogP: 0.95
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide (CID 155130966) is 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide is CCOc1nc(N2CCN(C(C)=O)CC2)ccc1C(=O)NCC(O)[C@@H]1Cc2ccccc2CN1.

What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is JXTKLVOCKGMTME-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-3-34-25-20(8-9-23(28-25)30-12-10-29(11-13-30)17(2)31)24(33)27-16-22(32)21-14-18-6-4-5-7-19(18)15-26-21/h4-9,21-22,26,32H,3,10-16H2,1-2H3,(H,27,33)/t21-,22?/m0/s1.

What are the key properties of 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide?

6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155130966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).