benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid

C65H77BBrN13O10 — CID 163514319

IUPACbenzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.C[C@@H]1CN(c2cc(B(O)O)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2
InChIInChI=1S/C32H37N7O4.C25H35BN4O4.C8H5BrN2O2/c1-22-18-37(30-16-26(10-13-33-30)31-28-17-27(39(41)42)8-9-29(28)34-35-31)19-23(2)38(22)20-24-11-14-36(15-12-24)32(40)43-21-25-6-4-3-5-7-25;1-19-15-29(24-14-23(26(32)33)8-11-27-24)16-20(2)30(19)17-21-9-12-28(13-10-21)25(31)34-18-22-6-4-3-5-7-22;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8/h3-10,13,16-17,22-24H,11-12,14-15,18-21H2,1-2H3,(H,34,35);3-8,11,14,19-21,32-33H,9-10,12-13,15-18H2,1-2H3;1-3H,4H2/t22-,23+;19-,20+;
InChIKeyDFJQHUWNAZXYMR-VCEJPVFHSA-N
MW1291.13 g/mol
LogP9.44
Rot. Bonds14

About benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid

benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid (PubChem CID 163514319) has the molecular formula C65H77BBrN13O10 and a molecular weight of 1291.13 g/mol. Its IUPAC name is benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Namebenzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
PubChem CID163514319
Molecular FormulaC65H77BBrN13O10
Molecular Weight1291.13 g/mol
Exact Mass1289.52
IUPAC Namebenzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.C[C@@H]1CN(c2cc(B(O)O)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2
InChIInChI=1S/C32H37N7O4.C25H35BN4O4.C8H5BrN2O2/c1-22-18-37(30-16-26(10-13-33-30)31-28-17-27(39(41)42)8-9-29(28)34-35-31)19-23(2)38(22)20-24-11-14-36(15-12-24)32(40)43-21-25-6-4-3-5-7-25;1-19-15-29(24-14-23(26(32)33)8-11-27-24)16-20(2)30(19)17-21-9-12-28(13-10-21)25(31)34-18-22-6-4-3-5-7-22;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8/h3-10,13,16-17,22-24H,11-12,14-15,18-21H2,1-2H3,(H,34,35);3-8,11,14,19-21,32-33H,9-10,12-13,15-18H2,1-2H3;1-3H,4H2/t22-,23+;19-,20+;
InChIKeyDFJQHUWNAZXYMR-VCEJPVFHSA-N
XLogP9.44
TPSA265.60 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.13
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate
CID 163574862
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616804
benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
CID 178082041
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The IUPAC name of benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid (CID 163514319) is benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid.
What is the SMILES notation for benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The canonical SMILES for benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.C[C@@H]1CN(c2cc(B(O)O)ccn2)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2.
What is the InChIKey of benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The InChIKey is DFJQHUWNAZXYMR-VCEJPVFHSA-N. The full InChI is InChI=1S/C32H37N7O4.C25H35BN4O4.C8H5BrN2O2/c1-22-18-37(30-16-26(10-13-33-30)31-28-17-27(39(41)42)8-9-29(28)34-35-31)19-23(2)38(22)20-24-11-14-36(15-12-24)32(40)43-21-25-6-4-3-5-7-25;1-19-15-29(24-14-23(26(32)33)8-11-27-24)16-20(2)30(19)17-21-9-12-28(13-10-21)25(31)34-18-22-6-4-3-5-7-22;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8/h3-10,13,16-17,22-24H,11-12,14-15,18-21H2,1-2H3,(H,34,35);3-8,11,14,19-21,32-33H,9-10,12-13,15-18H2,1-2H3;1-3H,4H2/t22-,23+;19-,20+;.
What are the key properties of benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid has a molecular weight of 1291.13 g/mol, XLogP of 9.44, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;3-bromo-5-nitro-1H-isoindole;[2-[(3S,5R)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 163514319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).