6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C54H55N9O7S — CID 170322117

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(O[C@H](C)CCC2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C54H55N9O7S/c1-31(17-18-33-23-26-62(27-24-33)30-47(65)55-42-14-7-12-38-48(60-61(3)50(38)42)39-20-22-46(64)58-52(39)67)70-43-15-8-10-35(32(43)2)36-19-21-45(57-49(36)53(68)69)63-28-25-34-9-6-11-37(40(34)29-63)51(66)59-54-56-41-13-4-5-16-44(41)71-54/h4-16,19,21,31,33,39H,17-18,20,22-30H2,1-3H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t31-,39?/m1/s1
InChIKeyILPXVEJWLCVXIJ-DDAOKAKDSA-N
MW974.16 g/mol
LogP8.49
Rot. Bonds14

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170322117) has the molecular formula C54H55N9O7S and a molecular weight of 974.16 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
PubChem CID170322117
Molecular FormulaC54H55N9O7S
Molecular Weight974.16 g/mol
Exact Mass973.39
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(O[C@H](C)CCC2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C54H55N9O7S/c1-31(17-18-33-23-26-62(27-24-33)30-47(65)55-42-14-7-12-38-48(60-61(3)50(38)42)39-20-22-46(64)58-52(39)67)70-43-15-8-10-35(32(43)2)36-19-21-45(57-49(36)53(68)69)63-28-25-34-9-6-11-37(40(34)29-63)51(66)59-54-56-41-13-4-5-16-44(41)71-54/h4-16,19,21,31,33,39H,17-18,20,22-30H2,1-3H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t31-,39?/m1/s1
InChIKeyILPXVEJWLCVXIJ-DDAOKAKDSA-N
XLogP8.49
TPSA200.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.16
LogP ≤ 58.49
H-Bond Donors ≤ 54
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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170322117) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(O[C@H](C)CCC2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
The InChIKey is ILPXVEJWLCVXIJ-DDAOKAKDSA-N. The full InChI is InChI=1S/C54H55N9O7S/c1-31(17-18-33-23-26-62(27-24-33)30-47(65)55-42-14-7-12-38-48(60-61(3)50(38)42)39-20-22-46(64)58-52(39)67)70-43-15-8-10-35(32(43)2)36-19-21-45(57-49(36)53(68)69)63-28-25-34-9-6-11-37(40(34)29-63)51(66)59-54-56-41-13-4-5-16-44(41)71-54/h4-16,19,21,31,33,39H,17-18,20,22-30H2,1-3H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)/t31-,39?/m1/s1.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 974.16 g/mol, XLogP of 8.49, 14 rotatable bonds, 4 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-[(2R)-4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170322117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).