tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate

C30H36N4O7 — CID 153284279

IUPACtert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H36N4O7/c1-19-15-21-17-31-33(27-7-5-6-14-39-27)25(21)16-24(19)23-12-13-32(29(36)41-30(2,3)4)18-26(23)40-28(35)20-8-10-22(11-9-20)34(37)38/h8-11,15-17,23,26-27H,5-7,12-14,18H2,1-4H3/t23-,26-,27?/m1/s1
InChIKeyOIAPMEKOOGYBLG-UTZIHYNGSA-N
MW564.64 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate (PubChem CID 153284279) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
PubChem CID153284279
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Nametert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H36N4O7/c1-19-15-21-17-31-33(27-7-5-6-14-39-27)25(21)16-24(19)23-12-13-32(29(36)41-30(2,3)4)18-26(23)40-28(35)20-8-10-22(11-9-20)34(37)38/h8-11,15-17,23,26-27H,5-7,12-14,18H2,1-4H3/t23-,26-,27?/m1/s1
InChIKeyOIAPMEKOOGYBLG-UTZIHYNGSA-N
XLogP5.90
TPSA126.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 146441164
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
(3R)-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
CID 175149374
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
tert-butyl (3S,4R)-3-hydroxy-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284226
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284297

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate (CID 153284279) is tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate is Cc1cc2cnn(C3CCCCO3)c2cc1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The InChIKey is OIAPMEKOOGYBLG-UTZIHYNGSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-19-15-21-17-31-33(27-7-5-6-14-39-27)25(21)16-24(19)23-12-13-32(29(36)41-30(2,3)4)18-26(23)40-28(35)20-8-10-22(11-9-20)34(37)38/h8-11,15-17,23,26-27H,5-7,12-14,18H2,1-4H3/t23-,26-,27?/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 153284279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).