tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole

C53H72N16O6 — CID 163927364

IUPACtert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCNCC1
InChIInChI=1S/C29H40N8O4.C24H32N8O2/c1-20-18-35(19-21(2)36(20)15-12-33-10-13-34(14-11-33)28(38)41-29(3,4)5)26-16-22(8-9-30-26)27-24-17-23(37(39)40)6-7-25(24)31-32-27;1-17-15-30(16-18(2)31(17)12-11-29-9-7-25-8-10-29)23-13-19(5-6-26-23)24-21-14-20(32(33)34)3-4-22(21)27-28-24/h6-9,16-17,20-21H,10-15,18-19H2,1-5H3,(H,31,32);3-6,13-14,17-18,25H,7-12,15-16H2,1-2H3,(H,27,28)/t20-,21+;17-,18+
InChIKeyRFQVQZCMDDUUKT-LUVRGIQDSA-N
MW1029.26 g/mol
LogP6.32
Rot. Bonds12

About tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole

tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole (PubChem CID 163927364) has the molecular formula C53H72N16O6 and a molecular weight of 1029.26 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole
PubChem CID163927364
Molecular FormulaC53H72N16O6
Molecular Weight1029.26 g/mol
Exact Mass1028.58
IUPAC Nametert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCNCC1
InChIInChI=1S/C29H40N8O4.C24H32N8O2/c1-20-18-35(19-21(2)36(20)15-12-33-10-13-34(14-11-33)28(38)41-29(3,4)5)26-16-22(8-9-30-26)27-24-17-23(37(39)40)6-7-25(24)31-32-27;1-17-15-30(16-18(2)31(17)12-11-29-9-7-25-8-10-29)23-13-19(5-6-26-23)24-21-14-20(32(33)34)3-4-22(21)27-28-24/h6-9,16-17,20-21H,10-15,18-19H2,1-5H3,(H,31,32);3-6,13-14,17-18,25H,7-12,15-16H2,1-2H3,(H,27,28)/t20-,21+;17-,18+
InChIKeyRFQVQZCMDDUUKT-LUVRGIQDSA-N
XLogP6.32
TPSA230.43 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.26
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-4-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 166765004
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
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
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
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
5-nitro-3-piperazin-1-yl-1H-indazole
CID 71748554
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole?
The IUPAC name of tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole (CID 163927364) is tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole.
What is the SMILES notation for tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole?
The canonical SMILES for tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2cc(-c3n[nH]c4ccc([N+](=O)[O-])cc34)ccn2)C[C@H](C)N1CCN1CCNCC1.
What is the InChIKey of tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole?
The InChIKey is RFQVQZCMDDUUKT-LUVRGIQDSA-N. The full InChI is InChI=1S/C29H40N8O4.C24H32N8O2/c1-20-18-35(19-21(2)36(20)15-12-33-10-13-34(14-11-33)28(38)41-29(3,4)5)26-16-22(8-9-30-26)27-24-17-23(37(39)40)6-7-25(24)31-32-27;1-17-15-30(16-18(2)31(17)12-11-29-9-7-25-8-10-29)23-13-19(5-6-26-23)24-21-14-20(32(33)34)3-4-22(21)27-28-24/h6-9,16-17,20-21H,10-15,18-19H2,1-5H3,(H,31,32);3-6,13-14,17-18,25H,7-12,15-16H2,1-2H3,(H,27,28)/t20-,21+;17-,18+.
What are the key properties of tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole?
tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole has a molecular weight of 1029.26 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole is sourced from PubChem (CID 163927364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).