methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate

C39H36N8O6S2 — CID 91431976

IUPACmethyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)/N=c4/sc5ccccc5n4C)c3C2)sc1COc1ccc(-c2nn(C(=O)OC(C)(C)C)c(N)c2C#N)cc1
InChIInChI=1S/C39H36N8O6S2/c1-39(2,3)53-38(50)47-33(41)26(19-40)31(44-47)23-13-15-24(16-14-23)52-21-30-32(35(49)51-5)42-37(55-30)46-18-17-22-9-8-10-25(27(22)20-46)34(48)43-36-45(4)28-11-6-7-12-29(28)54-36/h6-16H,17-18,20-21,41H2,1-5H3/b43-36+
InChIKeyCYVWPYDTFHADPG-MJUMFWDOSA-N
MW776.90 g/mol
LogP6.47
Rot. Bonds7

About methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate

methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 91431976) has the molecular formula C39H36N8O6S2 and a molecular weight of 776.90 g/mol. Its IUPAC name is methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID91431976
Molecular FormulaC39H36N8O6S2
Molecular Weight776.90 g/mol
Exact Mass776.22
IUPAC Namemethyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)/N=c4/sc5ccccc5n4C)c3C2)sc1COc1ccc(-c2nn(C(=O)OC(C)(C)C)c(N)c2C#N)cc1
InChIInChI=1S/C39H36N8O6S2/c1-39(2,3)53-38(50)47-33(41)26(19-40)31(44-47)23-13-15-24(16-14-23)52-21-30-32(35(49)51-5)42-37(55-30)46-18-17-22-9-8-10-25(27(22)20-46)34(48)43-36-45(4)28-11-6-7-12-29(28)54-36/h6-16H,17-18,20-21,41H2,1-5H3/b43-36+
InChIKeyCYVWPYDTFHADPG-MJUMFWDOSA-N
XLogP6.47
TPSA179.95 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate (CID 91431976) is methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)/N=c4/sc5ccccc5n4C)c3C2)sc1COc1ccc(-c2nn(C(=O)OC(C)(C)C)c(N)c2C#N)cc1.
What is the InChIKey of methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CYVWPYDTFHADPG-MJUMFWDOSA-N. The full InChI is InChI=1S/C39H36N8O6S2/c1-39(2,3)53-38(50)47-33(41)26(19-40)31(44-47)23-13-15-24(16-14-23)52-21-30-32(35(49)51-5)42-37(55-30)46-18-17-22-9-8-10-25(27(22)20-46)34(48)43-36-45(4)28-11-6-7-12-29(28)54-36/h6-16H,17-18,20-21,41H2,1-5H3/b43-36+.
What are the key properties of methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?
methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 776.90 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[5-amino-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenoxy]methyl]-2-[8-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91431976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).