6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C58H61N9O6S — CID 177020877

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(OC2CCC(CC3C[C@@H]3CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C58H61N9O6S/c1-34-41(42-19-21-51(60-54(42)57(71)72)67-24-23-36-7-5-9-43(46(36)33-67)55(69)62-58-59-47-10-3-4-12-50(47)74-58)8-6-11-49(34)73-40-16-13-35(14-17-40)29-37-30-38(37)32-65-25-27-66(28-26-65)39-15-18-44-48(31-39)64(2)63-53(44)45-20-22-52(68)61-56(45)70/h3-12,15,18-19,21,31,35,37-38,40,45H,13-14,16-17,20,22-30,32-33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37?,38-,40?,45?/m1/s1
InChIKeyGZNZGRBQLDMYMI-ABPXVYDDSA-N
MW1012.25 g/mol
LogP9.37
Rot. Bonds13

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020877) has the molecular formula C58H61N9O6S and a molecular weight of 1012.25 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
PubChem CID177020877
Molecular FormulaC58H61N9O6S
Molecular Weight1012.25 g/mol
Exact Mass1011.45
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(OC2CCC(CC3C[C@@H]3CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C58H61N9O6S/c1-34-41(42-19-21-51(60-54(42)57(71)72)67-24-23-36-7-5-9-43(46(36)33-67)55(69)62-58-59-47-10-3-4-12-50(47)74-58)8-6-11-49(34)73-40-16-13-35(14-17-40)29-37-30-38(37)32-65-25-27-66(28-26-65)39-15-18-44-48(31-39)64(2)63-53(44)45-20-22-52(68)61-56(45)70/h3-12,15,18-19,21,31,35,37-38,40,45H,13-14,16-17,20,22-30,32-33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37?,38-,40?,45?/m1/s1
InChIKeyGZNZGRBQLDMYMI-ABPXVYDDSA-N
XLogP9.37
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.25
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020877) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CC3C[C@@H]3CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
The InChIKey is GZNZGRBQLDMYMI-ABPXVYDDSA-N. The full InChI is InChI=1S/C58H61N9O6S/c1-34-41(42-19-21-51(60-54(42)57(71)72)67-24-23-36-7-5-9-43(46(36)33-67)55(69)62-58-59-47-10-3-4-12-50(47)74-58)8-6-11-49(34)73-40-16-13-35(14-17-40)29-37-30-38(37)32-65-25-27-66(28-26-65)39-15-18-44-48(31-39)64(2)63-53(44)45-20-22-52(68)61-56(45)70/h3-12,15,18-19,21,31,35,37-38,40,45H,13-14,16-17,20,22-30,32-33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37?,38-,40?,45?/m1/s1.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1012.25 g/mol, XLogP of 9.37, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[(2S)-2-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).