tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate

C39H42N4O4 — CID 169208507

IUPACtert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOc1ccc2c(c1)c(NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H42N4O4/c1-5-46-32-23-24-34-33(26-32)35(40-36(44)28-16-15-25-42(27-28)37(45)47-38(2,3)4)41-43(34)39(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-24,26,28H,5,15-16,25,27H2,1-4H3,(H,40,41,44)/t28-/m1/s1
InChIKeyYWRIZKUXELXDCE-MUUNZHRXSA-N
MW630.79 g/mol
LogP7.86
Rot. Bonds8

About tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 169208507) has the molecular formula C39H42N4O4 and a molecular weight of 630.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID169208507
Molecular FormulaC39H42N4O4
Molecular Weight630.79 g/mol
Exact Mass630.32
IUPAC Nametert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOc1ccc2c(c1)c(NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H42N4O4/c1-5-46-32-23-24-34-33(26-32)35(40-36(44)28-16-15-25-42(27-28)37(45)47-38(2,3)4)41-43(34)39(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-24,26,28H,5,15-16,25,27H2,1-4H3,(H,40,41,44)/t28-/m1/s1
InChIKeyYWRIZKUXELXDCE-MUUNZHRXSA-N
XLogP7.86
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
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
(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 67996854
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170441
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
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]piperidine-1-carboxylic acid
CID 170170822
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate (CID 169208507) is tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate is CCOc1ccc2c(c1)c(NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is YWRIZKUXELXDCE-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H42N4O4/c1-5-46-32-23-24-34-33(26-32)35(40-36(44)28-16-15-25-42(27-28)37(45)47-38(2,3)4)41-43(34)39(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-24,26,28H,5,15-16,25,27H2,1-4H3,(H,40,41,44)/t28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 169208507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).