2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol

C33H45N3O5Si — CID 68782135

IUPAC—
SMILESCOc1cnc2cccc(C(O)CN3CCC(NCc4ccc5c(c4)OCCO5)C(C(C)(C)O[Si]C(C)(C)C)C3)c2c1
InChIInChI=1S/C33H45N3O5Si/c1-32(2,3)42-41-33(4,5)26-20-36(21-29(37)24-8-7-9-27-25(24)17-23(38-6)19-35-27)13-12-28(26)34-18-22-10-11-30-31(16-22)40-15-14-39-30/h7-11,16-17,19,26,28-29,34,37H,12-15,18,20-21H2,1-6H3
InChIKeyDBRIADBTMJTSEH-UHFFFAOYSA-N
MW591.83 g/mol
LogP5.16
Rot. Bonds10

About 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol

2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol (PubChem CID 68782135) has the molecular formula C33H45N3O5Si and a molecular weight of 591.83 g/mol.

Molecular Properties

Compound Name2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol
PubChem CID68782135
Molecular FormulaC33H45N3O5Si
Molecular Weight591.83 g/mol
Exact Mass591.31
IUPAC Name—
SMILESCOc1cnc2cccc(C(O)CN3CCC(NCc4ccc5c(c4)OCCO5)C(C(C)(C)O[Si]C(C)(C)C)C3)c2c1
InChIInChI=1S/C33H45N3O5Si/c1-32(2,3)42-41-33(4,5)26-20-36(21-29(37)24-8-7-9-27-25(24)17-23(38-6)19-35-27)13-12-28(26)34-18-22-10-11-30-31(16-22)40-15-14-39-30/h7-11,16-17,19,26,28-29,34,37H,12-15,18,20-21H2,1-6H3
InChIKeyDBRIADBTMJTSEH-UHFFFAOYSA-N
XLogP5.16
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol with MolForge

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563
(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
CID 11597283
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-methoxyquinolin-5-yl)ethanol
CID 69377865
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
N-[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 59626901
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
cyclopropyl-[(3S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylpiperidin-1-yl]methanone
CID 97024600

Frequently Asked Questions

What is the IUPAC name of 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol?
The IUPAC name of 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol (CID 68782135) is not available.
What is the SMILES notation for 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol?
The canonical SMILES for 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol is COc1cnc2cccc(C(O)CN3CCC(NCc4ccc5c(c4)OCCO5)C(C(C)(C)O[Si]C(C)(C)C)C3)c2c1.
What is the InChIKey of 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol?
The InChIKey is DBRIADBTMJTSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5Si/c1-32(2,3)42-41-33(4,5)26-20-36(21-29(37)24-8-7-9-27-25(24)17-23(38-6)19-35-27)13-12-28(26)34-18-22-10-11-30-31(16-22)40-15-14-39-30/h7-11,16-17,19,26,28-29,34,37H,12-15,18,20-21H2,1-6H3.
What are the key properties of 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol?
2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol has a molecular weight of 591.83 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol is sourced from PubChem (CID 68782135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).