(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol

C48H46N4O8S2 — CID 134308590

IUPAC(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(C[C@@H](O)COc1cccc(-c3noc4c(-c5ccc6c(c5)CN(C[C@@H](O)COc5cccc(-c7noc8ccsc78)c5)CC6)csc34)c1)CC2
InChIInChI=1S/C48H46N4O8S2/c1-55-42-20-30-12-15-52(23-35(30)21-43(42)56-2)25-37(54)27-58-39-8-4-6-33(19-39)45-48-46(60-50-45)40(28-62-48)31-10-9-29-11-14-51(22-34(29)17-31)24-36(53)26-57-38-7-3-5-32(18-38)44-47-41(59-49-44)13-16-61-47/h3-10,13,16-21,28,36-37,53-54H,11-12,14-15,22-27H2,1-2H3/t36-,37-/m1/s1
InChIKeyXOUCTFJNLMRVCI-FZNHDDJXSA-N
MW871.05 g/mol
LogP8.71
Rot. Bonds15

About (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol

(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol (PubChem CID 134308590) has the molecular formula C48H46N4O8S2 and a molecular weight of 871.05 g/mol. Its IUPAC name is (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
PubChem CID134308590
Molecular FormulaC48H46N4O8S2
Molecular Weight871.05 g/mol
Exact Mass870.28
IUPAC Name(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(C[C@@H](O)COc1cccc(-c3noc4c(-c5ccc6c(c5)CN(C[C@@H](O)COc5cccc(-c7noc8ccsc78)c5)CC6)csc34)c1)CC2
InChIInChI=1S/C48H46N4O8S2/c1-55-42-20-30-12-15-52(23-35(30)21-43(42)56-2)25-37(54)27-58-39-8-4-6-33(19-39)45-48-46(60-50-45)40(28-62-48)31-10-9-29-11-14-51(22-34(29)17-31)24-36(53)26-57-38-7-3-5-32(18-38)44-47-41(59-49-44)13-16-61-47/h3-10,13,16-21,28,36-37,53-54H,11-12,14-15,22-27H2,1-2H3/t36-,37-/m1/s1
InChIKeyXOUCTFJNLMRVCI-FZNHDDJXSA-N
XLogP8.71
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 58720284
3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
CID 135456021
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
CID 58928272
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 145030830

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol (CID 134308590) is (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol is COc1cc2c(cc1OC)CN(C[C@@H](O)COc1cccc(-c3noc4c(-c5ccc6c(c5)CN(C[C@@H](O)COc5cccc(-c7noc8ccsc78)c5)CC6)csc34)c1)CC2.
What is the InChIKey of (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The InChIKey is XOUCTFJNLMRVCI-FZNHDDJXSA-N. The full InChI is InChI=1S/C48H46N4O8S2/c1-55-42-20-30-12-15-52(23-35(30)21-43(42)56-2)25-37(54)27-58-39-8-4-6-33(19-39)45-48-46(60-50-45)40(28-62-48)31-10-9-29-11-14-51(22-34(29)17-31)24-36(53)26-57-38-7-3-5-32(18-38)44-47-41(59-49-44)13-16-61-47/h3-10,13,16-21,28,36-37,53-54H,11-12,14-15,22-27H2,1-2H3/t36-,37-/m1/s1.
What are the key properties of (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol has a molecular weight of 871.05 g/mol, XLogP of 8.71, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol is sourced from PubChem (CID 134308590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).