(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

C39H33ClN4O4 — CID 170170441

IUPAC(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C39H33ClN4O4/c40-34-24-31(45)19-20-32(34)26-18-21-35-33(23-26)36(41-37(46)27-11-10-22-43(25-27)38(47)48)42-44(35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-21,23-24,27,45H,10-11,22,25H2,(H,47,48)(H,41,42,46)/t27-/m1/s1
InChIKeyHQURSPWNTDDHEN-HHHXNRCGSA-N
MW657.17 g/mol
LogP8.23
Rot. Bonds7

About (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170441) has the molecular formula C39H33ClN4O4 and a molecular weight of 657.17 g/mol. Its IUPAC name is (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170170441
Molecular FormulaC39H33ClN4O4
Molecular Weight657.17 g/mol
Exact Mass656.22
IUPAC Name(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C39H33ClN4O4/c40-34-24-31(45)19-20-32(34)26-18-21-35-33(23-26)36(41-37(46)27-11-10-22-43(25-27)38(47)48)42-44(35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-21,23-24,27,45H,10-11,22,25H2,(H,47,48)(H,41,42,46)/t27-/m1/s1
InChIKeyHQURSPWNTDDHEN-HHHXNRCGSA-N
XLogP8.23
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170231
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
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
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
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
CID 169208467
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]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170441) is (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is O=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is HQURSPWNTDDHEN-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H33ClN4O4/c40-34-24-31(45)19-20-32(34)26-18-21-35-33(23-26)36(41-37(46)27-11-10-22-43(25-27)38(47)48)42-44(35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-21,23-24,27,45H,10-11,22,25H2,(H,47,48)(H,41,42,46)/t27-/m1/s1.
What are the key properties of (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 657.17 g/mol, XLogP of 8.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).