(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol

C25H28N4O6 — CID 10184310

IUPAC(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4[N+](=O)[O-])OCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O6/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(30)14-28-8-5-17(6-9-28)27-13-16-10-24-25(35-15-34-24)12-22(16)29(31)32/h2-4,7,10-12,17,23,27,30H,5-6,8-9,13-15H2,1H3/t23-/m0/s1
InChIKeyAKVZCTPKTKXUFZ-QHCPKHFHSA-N
MW480.52 g/mol
LogP3.17
Rot. Bonds8

About (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol

(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol (PubChem CID 10184310) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
PubChem CID10184310
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4[N+](=O)[O-])OCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O6/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(30)14-28-8-5-17(6-9-28)27-13-16-10-24-25(35-15-34-24)12-22(16)29(31)32/h2-4,7,10-12,17,23,27,30H,5-6,8-9,13-15H2,1H3/t23-/m0/s1
InChIKeyAKVZCTPKTKXUFZ-QHCPKHFHSA-N
XLogP3.17
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-(2-nitrophenoxy)ethylamino]piperidin-1-yl]ethanol
CID 44535118
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
1-(6-methoxyquinolin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol
CID 22281705
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
CID 44535638
2-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]quinolin-8-ol
CID 68982536
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol
CID 44535718
(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535578
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
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
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
CID 44535820

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol?
The IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol (CID 10184310) is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4[N+](=O)[O-])OCO5)CC3)c2c1.
What is the InChIKey of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol?
The InChIKey is AKVZCTPKTKXUFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(30)14-28-8-5-17(6-9-28)27-13-16-10-24-25(35-15-34-24)12-22(16)29(31)32/h2-4,7,10-12,17,23,27,30H,5-6,8-9,13-15H2,1H3/t23-/m0/s1.
What are the key properties of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol?
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol has a molecular weight of 480.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol is sourced from PubChem (CID 10184310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).