(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide

C174H226N22O28 — CID 162075983

IUPAC(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide
SMILESCN1CCN(c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1.CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21.Cn1ncc2c(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cccc21.O=C(CC[C@@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(CC[C@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(COc1cccc(C(=O)N2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/2C27H36N2O5.2C25H34N4O3.C25H31N3O5.C23H29N3O4.C22H26N4O3/c2*30-24(20-29-12-11-22-5-1-2-6-23(22)19-29)9-10-25(31)21-34-27-8-4-3-7-26(27)33-18-15-28-13-16-32-17-14-28;2*1-27-12-14-29(15-13-27)23-8-4-5-9-24(23)32-19-25(31)26-16-22(30)18-28-11-10-20-6-2-3-7-21(20)17-28;29-22(17-27-9-8-19-4-1-2-5-21(19)16-27)15-26-24(30)18-33-23-7-3-6-20(14-23)25(31)28-10-12-32-13-11-28;1-25-11-12-29-20-7-4-8-21(23(20)25)30-16-22(28)24-13-19(27)15-26-10-9-17-5-2-3-6-18(17)14-26;1-25-20-7-4-8-21(19(20)12-24-25)29-15-22(28)23-11-18(27)14-26-10-9-16-5-2-3-6-17(16)13-26/h2*1-8,24,30H,9-21H2;2*2-9,22,30H,10-19H2,1H3,(H,26,31);1-7,14,22,29H,8-13,15-18H2,(H,26,30);2-8,19,27H,9-16H2,1H3,(H,24,28);2-8,12,18,27H,9-11,13-15H2,1H3,(H,23,28)/t2*24-;2*22-;;;/m1010.../s1
InChIKeyZBSARZUZUJSTSR-WBMVGILXSA-N
MW3073.85 g/mol
LogP11.79
Rot. Bonds62

About (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide

(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide (PubChem CID 162075983) has the molecular formula C174H226N22O28 and a molecular weight of 3073.85 g/mol. Its IUPAC name is (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide.

Molecular Properties

Compound Name(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide
PubChem CID162075983
Molecular FormulaC174H226N22O28
Molecular Weight3073.85 g/mol
Exact Mass3071.69
IUPAC Name(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide
SMILESCN1CCN(c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1.CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21.Cn1ncc2c(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cccc21.O=C(CC[C@@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(CC[C@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(COc1cccc(C(=O)N2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/2C27H36N2O5.2C25H34N4O3.C25H31N3O5.C23H29N3O4.C22H26N4O3/c2*30-24(20-29-12-11-22-5-1-2-6-23(22)19-29)9-10-25(31)21-34-27-8-4-3-7-26(27)33-18-15-28-13-16-32-17-14-28;2*1-27-12-14-29(15-13-27)23-8-4-5-9-24(23)32-19-25(31)26-16-22(30)18-28-11-10-20-6-2-3-7-21(20)17-28;29-22(17-27-9-8-19-4-1-2-5-21(19)16-27)15-26-24(30)18-33-23-7-3-6-20(14-23)25(31)28-10-12-32-13-11-28;1-25-11-12-29-20-7-4-8-21(23(20)25)30-16-22(28)24-13-19(27)15-26-10-9-17-5-2-3-6-18(17)14-26;1-25-20-7-4-8-21(19(20)12-24-25)29-15-22(28)23-11-18(27)14-26-10-9-16-5-2-3-6-17(16)13-26/h2*1-8,24,30H,9-21H2;2*2-9,22,30H,10-19H2,1H3,(H,26,31);1-7,14,22,29H,8-13,15-18H2,(H,26,30);2-8,19,27H,9-16H2,1H3,(H,24,28);2-8,12,18,27H,9-11,13-15H2,1H3,(H,23,28)/t2*24-;2*22-;;;/m1010.../s1
InChIKeyZBSARZUZUJSTSR-WBMVGILXSA-N
XLogP11.79
TPSA524.73 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds62
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003073.85
LogP ≤ 511.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide?
The IUPAC name of (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide (CID 162075983) is (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide.
What is the SMILES notation for (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide?
The canonical SMILES for (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide is CN1CCN(c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1.CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21.Cn1ncc2c(OCC(=O)NCC(O)CN3CCc4ccccc4C3)cccc21.O=C(CC[C@@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(CC[C@H](O)CN1CCc2ccccc2C1)COc1ccccc1OCCN1CCOCC1.O=C(COc1cccc(C(=O)N2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide?
The InChIKey is ZBSARZUZUJSTSR-WBMVGILXSA-N. The full InChI is InChI=1S/2C27H36N2O5.2C25H34N4O3.C25H31N3O5.C23H29N3O4.C22H26N4O3/c2*30-24(20-29-12-11-22-5-1-2-6-23(22)19-29)9-10-25(31)21-34-27-8-4-3-7-26(27)33-18-15-28-13-16-32-17-14-28;2*1-27-12-14-29(15-13-27)23-8-4-5-9-24(23)32-19-25(31)26-16-22(30)18-28-11-10-20-6-2-3-7-21(20)17-28;29-22(17-27-9-8-19-4-1-2-5-21(19)16-27)15-26-24(30)18-33-23-7-3-6-20(14-23)25(31)28-10-12-32-13-11-28;1-25-11-12-29-20-7-4-8-21(23(20)25)30-16-22(28)24-13-19(27)15-26-10-9-17-5-2-3-6-18(17)14-26;1-25-20-7-4-8-21(19(20)12-24-25)29-15-22(28)23-11-18(27)14-26-10-9-16-5-2-3-6-17(16)13-26/h2*1-8,24,30H,9-21H2;2*2-9,22,30H,10-19H2,1H3,(H,26,31);1-7,14,22,29H,8-13,15-18H2,(H,26,30);2-8,19,27H,9-16H2,1H3,(H,24,28);2-8,12,18,27H,9-11,13-15H2,1H3,(H,23,28)/t2*24-;2*22-;;;/m1010.../s1.
What are the key properties of (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide?
(5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide has a molecular weight of 3073.85 g/mol, XLogP of 11.79, 62 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;(5R)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[2-(2-morpholin-4-ylethoxy)phenoxy]hexan-2-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylindazol-4-yl)oxyacetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(morpholine-4-carbonyl)phenoxy]acetamide is sourced from PubChem (CID 162075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).