(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid

C46H42ClN5O5 — CID 170169956

IUPAC(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C(=O)OCC1[C@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCCN1C(=O)O
InChIInChI=1S/C46H42ClN5O5/c1-45(2,3)43(54)57-29-40-35(20-13-25-51(40)44(55)56)42(53)49-41-37-27-31(36-26-30(28-48)21-23-38(36)47)22-24-39(37)52(50-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,26-27,35,40H,13,20,25,29H2,1-3H3,(H,55,56)(H,49,50,53)/t35-,40?/m1/s1
InChIKeyKTSBLCXSRWMGEO-VGNHOSKZSA-N
MW780.33 g/mol
LogP9.35
Rot. Bonds9

About (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid

(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 170169956) has the molecular formula C46H42ClN5O5 and a molecular weight of 780.33 g/mol. Its IUPAC name is (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
PubChem CID170169956
Molecular FormulaC46H42ClN5O5
Molecular Weight780.33 g/mol
Exact Mass779.29
IUPAC Name(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C(=O)OCC1[C@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCCN1C(=O)O
InChIInChI=1S/C46H42ClN5O5/c1-45(2,3)43(54)57-29-40-35(20-13-25-51(40)44(55)56)42(53)49-41-37-27-31(36-26-30(28-48)21-23-38(36)47)22-24-39(37)52(50-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,26-27,35,40H,13,20,25,29H2,1-3H3,(H,55,56)(H,49,50,53)/t35-,40?/m1/s1
InChIKeyKTSBLCXSRWMGEO-VGNHOSKZSA-N
XLogP9.35
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.33
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid (CID 170169956) is (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid is CC(C)(C)C(=O)OCC1[C@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(C#N)ccc4Cl)cc23)CCCN1C(=O)O.
What is the InChIKey of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is KTSBLCXSRWMGEO-VGNHOSKZSA-N. The full InChI is InChI=1S/C46H42ClN5O5/c1-45(2,3)43(54)57-29-40-35(20-13-25-51(40)44(55)56)42(53)49-41-37-27-31(36-26-30(28-48)21-23-38(36)47)22-24-39(37)52(50-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,26-27,35,40H,13,20,25,29H2,1-3H3,(H,55,56)(H,49,50,53)/t35-,40?/m1/s1.
What are the key properties of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid?
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 780.33 g/mol, XLogP of 9.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170169956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).