tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate

C62H69F2N11O7S — CID 170322045

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCC(F)(F)CN2C[C@@H](C)N(CC(=O)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)[C@@H](C)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C62H69F2N11O7S/c1-37-31-71(32-38(2)75(37)34-54(77)73-28-26-72(27-29-73)41-18-19-45-49(30-41)70(7)69-55(45)46-21-23-53(76)67-58(46)79)35-62(63,64)36-81-50-16-11-13-42(39(50)3)43-20-22-52(66-56(43)59(80)82-61(4,5)6)74-25-24-40-12-10-14-44(47(40)33-74)57(78)68-60-65-48-15-8-9-17-51(48)83-60/h8-20,22,30,37-38,46H,21,23-29,31-36H2,1-7H3,(H,65,68,78)(H,67,76,79)/t37-,38+,46?
InChIKeyYXRJKKWXGNIGJX-SGVSZZLSSA-N
MW1150.37 g/mol
LogP8.60
Rot. Bonds14

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322045) has the molecular formula C62H69F2N11O7S and a molecular weight of 1150.37 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID170322045
Molecular FormulaC62H69F2N11O7S
Molecular Weight1150.37 g/mol
Exact Mass1149.51
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCC(F)(F)CN2C[C@@H](C)N(CC(=O)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)[C@@H](C)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C62H69F2N11O7S/c1-37-31-71(32-38(2)75(37)34-54(77)73-28-26-72(27-29-73)41-18-19-45-49(30-41)70(7)69-55(45)46-21-23-53(76)67-58(46)79)35-62(63,64)36-81-50-16-11-13-42(39(50)3)43-20-22-52(66-56(43)59(80)82-61(4,5)6)74-25-24-40-12-10-14-44(47(40)33-74)57(78)68-60-65-48-15-8-9-17-51(48)83-60/h8-20,22,30,37-38,46H,21,23-29,31-36H2,1-7H3,(H,65,68,78)(H,67,76,79)/t37-,38+,46?
InChIKeyYXRJKKWXGNIGJX-SGVSZZLSSA-N
XLogP8.60
TPSA187.67 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.37
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322045) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCC(F)(F)CN2C[C@@H](C)N(CC(=O)N3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)[C@@H](C)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is YXRJKKWXGNIGJX-SGVSZZLSSA-N. The full InChI is InChI=1S/C62H69F2N11O7S/c1-37-31-71(32-38(2)75(37)34-54(77)73-28-26-72(27-29-73)41-18-19-45-49(30-41)70(7)69-55(45)46-21-23-53(76)67-58(46)79)35-62(63,64)36-81-50-16-11-13-42(39(50)3)43-20-22-52(66-56(43)59(80)82-61(4,5)6)74-25-24-40-12-10-14-44(47(40)33-74)57(78)68-60-65-48-15-8-9-17-51(48)83-60/h8-20,22,30,37-38,46H,21,23-29,31-36H2,1-7H3,(H,65,68,78)(H,67,76,79)/t37-,38+,46?.
What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate?
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1150.37 g/mol, XLogP of 8.60, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R,5S)-4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).