tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C94H94BBrCl3N21O9 — CID 159155615

About tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159155615) has the molecular formula C94H94BBrCl3N21O9 and a molecular weight of 1859.00 g/mol. Its IUPAC name is tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159155615
• Molecular Formula: C94H94BBrCl3N21O9
• Molecular Weight: 1859.00 g/mol
• Exact Mass: 1855.59
• IUPAC Name: tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N(CC#N)C(=O)OC(C)(C)C)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(NCC#N)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N(CC#N)c1cc2ccccc2c(Br)n1
• InChI: InChI=1S/C31H30ClN7O3.C26H22ClN7O.C21H26BClN4O3.C16H16BrN3O2/c1-5-27(40)37-12-14-38(15-13-37)29-23-17-24(32)22(18-25(23)34-19-35-29)28-21-9-7-6-8-20(21)16-26(36-28)39(11-10-33)30(41)42-31(2,3)4;1-2-24(35)33-9-11-34(12-10-33)26-20-14-21(27)19(15-22(20)30-16-31-26)25-18-6-4-3-5-17(18)13-23(32-25)29-8-7-28;1-6-18(28)26-7-9-27(10-8-26)19-14-11-16(23)15(12-17(14)24-13-25-19)22-29-20(2,3)21(4,5)30-22;1-16(2,3)22-15(21)20(9-8-18)13-10-11-6-4-5-7-12(11)14(17)19-13/h5-9,16-19H,1,11-15H2,2-4H3;2-6,13-16H,1,8-12H2,(H,29,32);6,11-13H,1,7-10H2,2-5H3;4-7,10H,9H2,1-3H3
• InChIKey: KJVVKRVTVNNXCD-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 347.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.00
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159155615) is tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N(CC#N)C(=O)OC(C)(C)C)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(NCC#N)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N(CC#N)c1cc2ccccc2c(Br)n1.

What is the InChIKey of tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KJVVKRVTVNNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3.C26H22ClN7O.C21H26BClN4O3.C16H16BrN3O2/c1-5-27(40)37-12-14-38(15-13-37)29-23-17-24(32)22(18-25(23)34-19-35-29)28-21-9-7-6-8-20(21)16-26(36-28)39(11-10-33)30(41)42-31(2,3)4;1-2-24(35)33-9-11-34(12-10-33)26-20-14-21(27)19(15-22(20)30-16-31-26)25-18-6-4-3-5-17(18)13-23(32-25)29-8-7-28;1-6-18(28)26-7-9-27(10-8-26)19-14-11-16(23)15(12-17(14)24-13-25-19)22-29-20(2,3)21(4,5)30-22;1-16(2,3)22-15(21)20(9-8-18)13-10-11-6-4-5-7-12(11)14(17)19-13/h5-9,16-19H,1,11-15H2,2-4H3;2-6,13-16H,1,8-12H2,(H,29,32);6,11-13H,1,7-10H2,2-5H3;4-7,10H,9H2,1-3H3.

What are the key properties of tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1859.00 g/mol, XLogP of 16.55, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-bromoisoquinolin-3-yl)-N-(cyanomethyl)carbamate;tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate;2-[[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]amino]acetonitrile;1-[4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159155615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).