6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C110H110F2N20O14S2 — CID 175636619

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175636619) has the molecular formula C110H110F2N20O14S2 and a molecular weight of 2038.35 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175636619
• Molecular Formula: C110H110F2N20O14S2
• Molecular Weight: 2038.35 g/mol
• Exact Mass: 2036.79
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCC2CCCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2Cc3c(C(=O)Nc4nc5ccccc5s4)cccc3C(OC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cccc(OCC(F)(F)CN4C[C@@H](C)N(CC(=O)N5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@@H](C)C4)c3C)C2)nc1C(=O)O
• InChI: InChI=1S/C110H110F2N20O14S2/c1-62-52-127(53-63(2)132(62)59-96(136)129-48-46-128(47-49-129)84-27-13-24-77-98(123-125(6)101(77)84)79-37-41-94(134)119-105(79)140)60-110(111,112)61-145-87-29-15-20-70(65(87)4)73-35-38-91(130-45-42-67-18-11-22-74(80(67)55-130)102(137)120-108-114-82-25-7-9-30-89(82)147-108)117-100(73)107(143)146-88-57-131(56-81-71(88)21-12-23-75(81)103(138)121-109-115-83-26-8-10-31-90(83)148-109)92-39-34-72(99(116-92)106(141)142)69-19-14-28-86(64(69)3)144-50-43-66-17-16-44-126(54-66)58-95(135)113-68-32-33-76-85(51-68)124(5)122-97(76)78-36-40-93(133)118-104(78)139/h7-15,18-35,38-39,51,62-63,66,78-79,88H,16-17,36-37,40-50,52-61H2,1-6H3,(H,113,135)(H,141,142)(H,114,120,137)(H,115,121,138)(H,118,133,139)(H,119,134,140)/t62-,63+,66?,78?,79?,88?
• InChIKey: LRDYUTBVSPDDNM-JCYLBHSJSA-N
• XLogP: 15.02
• TPSA: 388.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.35
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175636619) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCC2CCCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2Cc3c(C(=O)Nc4nc5ccccc5s4)cccc3C(OC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cccc(OCC(F)(F)CN4C[C@@H](C)N(CC(=O)N5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@@H](C)C4)c3C)C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LRDYUTBVSPDDNM-JCYLBHSJSA-N. The full InChI is InChI=1S/C110H110F2N20O14S2/c1-62-52-127(53-63(2)132(62)59-96(136)129-48-46-128(47-49-129)84-27-13-24-77-98(123-125(6)101(77)84)79-37-41-94(134)119-105(79)140)60-110(111,112)61-145-87-29-15-20-70(65(87)4)73-35-38-91(130-45-42-67-18-11-22-74(80(67)55-130)102(137)120-108-114-82-25-7-9-30-89(82)147-108)117-100(73)107(143)146-88-57-131(56-81-71(88)21-12-23-75(81)103(138)121-109-115-83-26-8-10-31-90(83)148-109)92-39-34-72(99(116-92)106(141)142)69-19-14-28-86(64(69)3)144-50-43-66-17-16-44-126(54-66)58-95(135)113-68-32-33-76-85(51-68)124(5)122-97(76)78-36-40-93(133)118-104(78)139/h7-15,18-35,38-39,51,62-63,66,78-79,88H,16-17,36-37,40-50,52-61H2,1-6H3,(H,113,135)(H,141,142)(H,114,120,137)(H,115,121,138)(H,118,133,139)(H,119,134,140)/t62-,63+,66?,78?,79?,88?.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 2038.35 g/mol, XLogP of 15.02, 28 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S,5R)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175636619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).