tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide

C74H96BClN12O12 — CID 157129550

About tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 157129550) has the molecular formula C74H96BClN12O12 and a molecular weight of 1391.92 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide
• PubChem CID: 157129550
• Molecular Formula: C74H96BClN12O12
• Molecular Weight: 1391.92 g/mol
• Exact Mass: 1390.71
• IUPAC Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CN(C)C(=O)C1CCN(c2cccc(-c3ccc([N+](=O)[O-])c(Nc4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)n3)c2)CC1.CN(C)C(=O)C1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
• InChI: InChI=1S/C34H42N6O5.C20H31BN2O3.C20H23ClN4O4/c1-33(2,3)45-32(42)37-34(18-7-19-34)25-10-12-26(13-11-25)35-30-29(40(43)44)15-14-28(36-30)24-8-6-9-27(22-24)39-20-16-23(17-21-39)31(41)38(4)5;1-19(2)20(3,4)26-21(25-19)16-8-7-9-17(14-16)23-12-10-15(11-13-23)18(24)22(5)6;1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,35,36)(H,37,42);7-9,14-15H,10-13H2,1-6H3;5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26)
• InChIKey: AIXBLORYGWUVIM-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 278.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.92
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide?

The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide (CID 157129550) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CN(C)C(=O)C1CCN(c2cccc(-c3ccc([N+](=O)[O-])c(Nc4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)n3)c2)CC1.CN(C)C(=O)C1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide?

The InChIKey is AIXBLORYGWUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5.C20H31BN2O3.C20H23ClN4O4/c1-33(2,3)45-32(42)37-34(18-7-19-34)25-10-12-26(13-11-25)35-30-29(40(43)44)15-14-28(36-30)24-8-6-9-27(22-24)39-20-16-23(17-21-39)31(41)38(4)5;1-19(2)20(3,4)26-21(25-19)16-8-7-9-17(14-16)23-12-10-15(11-13-23)18(24)22(5)6;1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,35,36)(H,37,42);7-9,14-15H,10-13H2,1-6H3;5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26).

What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide?

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 1391.92 g/mol, XLogP of 14.19, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 157129550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).