3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid

C26H34N4O7S — CID 44535215

IUPAC3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1.CS(=O)(=O)O
InChIInChI=1S/C25H30N4O4.CH4O3S/c1-32-18-4-5-22-20(14-18)19(7-10-27-22)23(30)15-29-11-8-17(9-12-29)28-25(31)16-3-6-24(33-2)21(26)13-16;1-5(2,3)4/h3-7,10,13-14,17,23,30H,8-9,11-12,15,26H2,1-2H3,(H,28,31);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyUTHABEGQKMGMAY-BQAIUKQQSA-N
MW546.65 g/mol
LogP2.27
Rot. Bonds7

About 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid

3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid (PubChem CID 44535215) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid.

Molecular Properties

Compound Name3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid
PubChem CID44535215
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1.CS(=O)(=O)O
InChIInChI=1S/C25H30N4O4.CH4O3S/c1-32-18-4-5-22-20(14-18)19(7-10-27-22)23(30)15-29-11-8-17(9-12-29)28-25(31)16-3-6-24(33-2)21(26)13-16;1-5(2,3)4/h3-7,10,13-14,17,23,30H,8-9,11-12,15,26H2,1-2H3,(H,28,31);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyUTHABEGQKMGMAY-BQAIUKQQSA-N
XLogP2.27
TPSA164.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid?
The IUPAC name of 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid (CID 44535215) is 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid.
What is the SMILES notation for 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid?
The canonical SMILES for 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1.CS(=O)(=O)O.
What is the InChIKey of 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid?
The InChIKey is UTHABEGQKMGMAY-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H30N4O4.CH4O3S/c1-32-18-4-5-22-20(14-18)19(7-10-27-22)23(30)15-29-11-8-17(9-12-29)28-25(31)16-3-6-24(33-2)21(26)13-16;1-5(2,3)4/h3-7,10,13-14,17,23,30H,8-9,11-12,15,26H2,1-2H3,(H,28,31);1H3,(H,2,3,4)/t23-;/m0./s1.
What are the key properties of 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid?
3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid has a molecular weight of 546.65 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-methoxybenzamide;methanesulfonic acid is sourced from PubChem (CID 44535215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).