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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCCOc1nc(N2CCN(C(C)=O)CC2)ccc1C(=O)NCC(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=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
InChIKeyJXTKLVOCKGMTME-HMTLIYDFSA-N
MW467.57 g/mol
LogP0.95
Rot. Bonds7

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 Name6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
PubChem CID155130966
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCCOc1nc(N2CCN(C(C)=O)CC2)ccc1C(=O)NCC(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=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
InChIKeyJXTKLVOCKGMTME-HMTLIYDFSA-N
XLogP0.95
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).

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