tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate

C43H41ClN5O4- — CID 169208602

IUPACtert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(N[O-])ccc4Cl)cc23)C1
InChIInChI=1S/C43H41ClN5O4/c1-42(2,3)53-41(51)48-25-13-14-30(28-48)40(50)45-39-36-26-29(35-27-34(47-52)22-23-37(35)44)21-24-38(36)49(46-39)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-12,15-24,26-27,30,47H,13-14,25,28H2,1-3H3,(H,45,46,50)/q-1/t30-/m1/s1
InChIKeyANPCGLUUTQZFGL-SSEXGKCCSA-N
MW727.29 g/mol
LogP9.69
Rot. Bonds8

About tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 169208602) has the molecular formula C43H41ClN5O4- and a molecular weight of 727.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID169208602
Molecular FormulaC43H41ClN5O4-
Molecular Weight727.29 g/mol
Exact Mass726.29
IUPAC Nametert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(N[O-])ccc4Cl)cc23)C1
InChIInChI=1S/C43H41ClN5O4/c1-42(2,3)53-41(51)48-25-13-14-30(28-48)40(50)45-39-36-26-29(35-27-34(47-52)22-23-37(35)44)21-24-38(36)49(46-39)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-12,15-24,26-27,30,47H,13-14,25,28H2,1-3H3,(H,45,46,50)/q-1/t30-/m1/s1
InChIKeyANPCGLUUTQZFGL-SSEXGKCCSA-N
XLogP9.69
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.29
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208590
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170231
(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170441
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861
tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
CID 169208146
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169207808
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 169208602) is tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(N[O-])ccc4Cl)cc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ANPCGLUUTQZFGL-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H41ClN5O4/c1-42(2,3)53-41(51)48-25-13-14-30(28-48)40(50)45-39-36-26-29(35-27-34(47-52)22-23-37(35)44)21-24-38(36)49(46-39)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-12,15-24,26-27,30,47H,13-14,25,28H2,1-3H3,(H,45,46,50)/q-1/t30-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 727.29 g/mol, XLogP of 9.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 169208602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).