methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate

C50H57N5O6S2Si — CID 91071451

IUPACmethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1C#Cc1ccc2cc(OCCCN3CCOC(C(C)C)C3)ccc2c1
InChIInChI=1S/C50H57N5O6S2Si/c1-34(2)43-32-53(24-26-61-43)22-10-25-60-39-19-18-37-29-35(15-17-38(37)30-39)16-20-45-46(48(57)58-3)52-49(63-45)54-23-21-36-11-9-12-40(41(36)31-54)47(56)55(33-59-27-28-64(4,5)6)50-51-42-13-7-8-14-44(42)62-50/h7-9,11-15,17-19,29-30,34,43H,10,21-28,31-33H2,1-6H3
InChIKeyAYJBPOQSAQCTAV-UHFFFAOYSA-N
MW916.25 g/mol
LogP9.74
Rot. Bonds15

About methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate

methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate (PubChem CID 91071451) has the molecular formula C50H57N5O6S2Si and a molecular weight of 916.25 g/mol. Its IUPAC name is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate
PubChem CID91071451
Molecular FormulaC50H57N5O6S2Si
Molecular Weight916.25 g/mol
Exact Mass915.35
IUPAC Namemethyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1C#Cc1ccc2cc(OCCCN3CCOC(C(C)C)C3)ccc2c1
InChIInChI=1S/C50H57N5O6S2Si/c1-34(2)43-32-53(24-26-61-43)22-10-25-60-39-19-18-37-29-35(15-17-38(37)30-39)16-20-45-46(48(57)58-3)52-49(63-45)54-23-21-36-11-9-12-40(41(36)31-54)47(56)55(33-59-27-28-64(4,5)6)50-51-42-13-7-8-14-44(42)62-50/h7-9,11-15,17-19,29-30,34,43H,10,21-28,31-33H2,1-6H3
InChIKeyAYJBPOQSAQCTAV-UHFFFAOYSA-N
XLogP9.74
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.25
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate (CID 91071451) is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1C#Cc1ccc2cc(OCCCN3CCOC(C(C)C)C3)ccc2c1.
What is the InChIKey of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AYJBPOQSAQCTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N5O6S2Si/c1-34(2)43-32-53(24-26-61-43)22-10-25-60-39-19-18-37-29-35(15-17-38(37)30-39)16-20-45-46(48(57)58-3)52-49(63-45)54-23-21-36-11-9-12-40(41(36)31-54)47(56)55(33-59-27-28-64(4,5)6)50-51-42-13-7-8-14-44(42)62-50/h7-9,11-15,17-19,29-30,34,43H,10,21-28,31-33H2,1-6H3.
What are the key properties of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate?
methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate has a molecular weight of 916.25 g/mol, XLogP of 9.74, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-(2-propan-2-ylmorpholin-4-yl)propoxy]naphthalen-2-yl]ethynyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).