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

C43H39ClN4O5 — CID 170170231

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

(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170231) has the molecular formula C43H39ClN4O5 and a molecular weight of 727.26 g/mol. Its IUPAC name is (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
• PubChem CID: 170170231
• Molecular Formula: C43H39ClN4O5
• Molecular Weight: 727.26 g/mol
• Exact Mass: 726.26
• IUPAC Name: (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
• SMILES: CC(C)OC(=O)c1ccc(Cl)c(-c2ccc3c(c2)c(NC(=O)[C@@H]2CCCN(C(=O)O)C2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C43H39ClN4O5/c1-28(2)53-41(50)30-20-22-37(44)35(26-30)29-21-23-38-36(25-29)39(45-40(49)31-13-12-24-47(27-31)42(51)52)46-48(38)43(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-11,14-23,25-26,28,31H,12-13,24,27H2,1-2H3,(H,51,52)(H,45,46,49)/t31-/m1/s1
• InChIKey: GOTFBMKNIVQSNQ-WJOKGBTCSA-N
• XLogP: 9.09
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.26
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170231) is (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is CC(C)OC(=O)c1ccc(Cl)c(-c2ccc3c(c2)c(NC(=O)[C@@H]2CCCN(C(=O)O)C2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The InChIKey is GOTFBMKNIVQSNQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C43H39ClN4O5/c1-28(2)53-41(50)30-20-22-37(44)35(26-30)29-21-23-38-36(25-29)39(45-40(49)31-13-12-24-47(27-31)42(51)52)46-48(38)43(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-11,14-23,25-26,28,31H,12-13,24,27H2,1-2H3,(H,51,52)(H,45,46,49)/t31-/m1/s1.

What are the key properties of (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 727.26 g/mol, XLogP of 9.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).