tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane

C96H106BClN18O14 — CID 158479090

About tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane

tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane (PubChem CID 158479090) has the molecular formula C96H106BClN18O14 and a molecular weight of 1782.28 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane
• PubChem CID: 158479090
• Molecular Formula: C96H106BClN18O14
• Molecular Weight: 1782.28 g/mol
• Exact Mass: 1780.79
• IUPAC Name: tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane
• SMILES: C.C.C.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2ccccc2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C35H39BN6O6.C29H27ClN6O4.C29H28N6O4.3CH4/c1-21(38-30(43)27-28(39-32(45)46-33(2,3)4)40-41-19-13-18-37-29(27)41)25-20-22-14-12-17-24(36-47-34(5,6)35(7,8)48-36)26(22)31(44)42(25)23-15-10-9-11-16-23;1-17(21-16-18-10-8-13-20(30)22(18)27(38)36(21)19-11-6-5-7-12-19)32-26(37)23-24(33-28(39)40-29(2,3)4)34-35-15-9-14-31-25(23)35;1-18(22-17-19-11-8-9-14-21(19)27(37)35(22)20-12-6-5-7-13-20)31-26(36)23-24(32-28(38)39-29(2,3)4)33-34-16-10-15-30-25(23)34;;;/h9-21H,1-8H3,(H,38,43)(H,39,40,45);5-17H,1-4H3,(H,32,37)(H,33,34,39);5-18H,1-4H3,(H,31,36)(H,32,33,38);3*1H4/t21-;17-;18-;;;/m000.../s1
• InChIKey: HHHKWKOOUIOLJW-CMCPZBGOSA-N
• XLogP: 17.48
• TPSA: 377.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.28
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane?

The IUPAC name of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane (CID 158479090) is tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane?

The canonical SMILES for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane is C.C.C.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2ccccc2c(=O)n1-c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane?

The InChIKey is HHHKWKOOUIOLJW-CMCPZBGOSA-N. The full InChI is InChI=1S/C35H39BN6O6.C29H27ClN6O4.C29H28N6O4.3CH4/c1-21(38-30(43)27-28(39-32(45)46-33(2,3)4)40-41-19-13-18-37-29(27)41)25-20-22-14-12-17-24(36-47-34(5,6)35(7,8)48-36)26(22)31(44)42(25)23-15-10-9-11-16-23;1-17(21-16-18-10-8-13-20(30)22(18)27(38)36(21)19-11-6-5-7-12-19)32-26(37)23-24(33-28(39)40-29(2,3)4)34-35-15-9-14-31-25(23)35;1-18(22-17-19-11-8-9-14-21(19)27(37)35(22)20-12-6-5-7-13-20)31-26(36)23-24(32-28(38)39-29(2,3)4)33-34-16-10-15-30-25(23)34;;;/h9-21H,1-8H3,(H,38,43)(H,39,40,45);5-17H,1-4H3,(H,32,37)(H,33,34,39);5-18H,1-4H3,(H,31,36)(H,32,33,38);3*1H4/t21-;17-;18-;;;/m000.../s1.

What are the key properties of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane?

tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane has a molecular weight of 1782.28 g/mol, XLogP of 17.48, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;methane is sourced from PubChem (CID 158479090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).