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

C31H39N5O4 — CID 68983276

IUPACtert-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
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5n4CC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C31H39N5O4/c1-31(2,3)40-29(38)20-36-23(16-21-6-5-12-33-30(21)36)18-34-22-10-14-35(15-11-22)19-28(37)25-9-13-32-27-8-7-24(39-4)17-26(25)27/h5-9,12-13,16-17,22,28,34,37H,10-11,14-15,18-20H2,1-4H3/t28-/m0/s1
InChIKeyROSVIDWHOXMYQR-NDEPHWFRSA-N
MW545.68 g/mol
LogP4.22
Rot. Bonds9

About 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

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 (PubChem CID 68983276) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68983276
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Nametert-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
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5n4CC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C31H39N5O4/c1-31(2,3)40-29(38)20-36-23(16-21-6-5-12-33-30(21)36)18-34-22-10-14-35(15-11-22)19-28(37)25-9-13-32-27-8-7-24(39-4)17-26(25)27/h5-9,12-13,16-17,22,28,34,37H,10-11,14-15,18-20H2,1-4H3/t28-/m0/s1
InChIKeyROSVIDWHOXMYQR-NDEPHWFRSA-N
XLogP4.22
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
CID 44535820
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
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
(1R)-2-[4-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 44535223
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
(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
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
CID 10184310
(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)-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5n4CC(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is ROSVIDWHOXMYQR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-31(2,3)40-29(38)20-36-23(16-21-6-5-12-33-30(21)36)18-34-22-10-14-35(15-11-22)19-28(37)25-9-13-32-27-8-7-24(39-4)17-26(25)27/h5-9,12-13,16-17,22,28,34,37H,10-11,14-15,18-20H2,1-4H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.68 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68983276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).