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

C58H63N9O7S — CID 176887116

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(OC[C@H](C)CC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)cccc1-c1c(C(C)(C)C)cc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C58H63N9O7S/c1-33(27-35-21-24-66(25-22-35)31-50(69)59-37-17-18-40-45(28-37)65(6)64-52(40)41-19-20-49(68)62-55(41)71)32-74-46-15-10-12-38(34(46)2)51-43(58(3,4)5)29-48(61-53(51)56(72)73)67-26-23-36-11-9-13-39(42(36)30-67)54(70)63-57-60-44-14-7-8-16-47(44)75-57/h7-18,28-29,33,35,41H,19-27,30-32H2,1-6H3,(H,59,69)(H,72,73)(H,60,63,70)(H,62,68,71)/t33-,41?/m1/s1
InChIKeySBDAUAONHNVTLR-OMPOXAJLSA-N
MW1030.26 g/mol
LogP9.64
Rot. Bonds14

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176887116) has the molecular formula C58H63N9O7S and a molecular weight of 1030.26 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
PubChem CID176887116
Molecular FormulaC58H63N9O7S
Molecular Weight1030.26 g/mol
Exact Mass1029.46
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCc1c(OC[C@H](C)CC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)cccc1-c1c(C(C)(C)C)cc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C58H63N9O7S/c1-33(27-35-21-24-66(25-22-35)31-50(69)59-37-17-18-40-45(28-37)65(6)64-52(40)41-19-20-49(68)62-55(41)71)32-74-46-15-10-12-38(34(46)2)51-43(58(3,4)5)29-48(61-53(51)56(72)73)67-26-23-36-11-9-13-39(42(36)30-67)54(70)63-57-60-44-14-7-8-16-47(44)75-57/h7-18,28-29,33,35,41H,19-27,30-32H2,1-6H3,(H,59,69)(H,72,73)(H,60,63,70)(H,62,68,71)/t33-,41?/m1/s1
InChIKeySBDAUAONHNVTLR-OMPOXAJLSA-N
XLogP9.64
TPSA200.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.26
LogP ≤ 59.64
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]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-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]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176887116) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-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]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC[C@H](C)CC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)cccc1-c1c(C(C)(C)C)cc(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]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The InChIKey is SBDAUAONHNVTLR-OMPOXAJLSA-N. The full InChI is InChI=1S/C58H63N9O7S/c1-33(27-35-21-24-66(25-22-35)31-50(69)59-37-17-18-40-45(28-37)65(6)64-52(40)41-19-20-49(68)62-55(41)71)32-74-46-15-10-12-38(34(46)2)51-43(58(3,4)5)29-48(61-53(51)56(72)73)67-26-23-36-11-9-13-39(42(36)30-67)54(70)63-57-60-44-14-7-8-16-47(44)75-57/h7-18,28-29,33,35,41H,19-27,30-32H2,1-6H3,(H,59,69)(H,72,73)(H,60,63,70)(H,62,68,71)/t33-,41?/m1/s1.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1030.26 g/mol, XLogP of 9.64, 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]-4-tert-butyl-3-[3-[(2R)-3-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176887116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).