8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one

C27H30N4O4 — CID 44535820

IUPAC8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1
InChIInChI=1S/C27H30N4O4/c1-35-20-5-6-23-22(14-20)21(7-10-28-23)25(33)16-31-11-8-18(9-12-31)29-15-19-13-17-3-2-4-24(32)26(17)27(34)30-19/h2-7,10,13-14,18,25,29,32-33H,8-9,11-12,15-16H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyKLPFJZGVTJCNCG-VWLOTQADSA-N
MW474.56 g/mol
LogP3.08
Rot. Bonds7

About 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one

8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one (PubChem CID 44535820) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
PubChem CID44535820
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1
InChIInChI=1S/C27H30N4O4/c1-35-20-5-6-23-22(14-20)21(7-10-28-23)25(33)16-31-11-8-18(9-12-31)29-15-19-13-17-3-2-4-24(32)26(17)27(34)30-19/h2-7,10,13-14,18,25,29,32-33H,8-9,11-12,15-16H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyKLPFJZGVTJCNCG-VWLOTQADSA-N
XLogP3.08
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one;hydrochloride
CID 44535819
1-(6-methoxyquinolin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol
CID 22281705
2-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]quinolin-8-ol
CID 68982536
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535578
tert-butyl 2-[2-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 68983276
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
(1R)-2-[4-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 44535223
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
CID 10184310
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
CID 87801455
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-(2-nitrophenoxy)ethylamino]piperidin-1-yl]ethanol
CID 44535118

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one (CID 44535820) is 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1.
What is the InChIKey of 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one?
The InChIKey is KLPFJZGVTJCNCG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-35-20-5-6-23-22(14-20)21(7-10-28-23)25(33)16-31-11-8-18(9-12-31)29-15-19-13-17-3-2-4-24(32)26(17)27(34)30-19/h2-7,10,13-14,18,25,29,32-33H,8-9,11-12,15-16H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one?
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one has a molecular weight of 474.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 44535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).