tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate

C31H32N6O2 — CID 141344453

About tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate

tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate (PubChem CID 141344453) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate
• PubChem CID: 141344453
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate
• SMILES: CC1CN(c2ccccn2)CCN1c1cc2ccccc2nc1-c1ccc2c(cnn2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H32N6O2/c1-21-20-35(28-11-7-8-14-32-28)15-16-36(21)27-18-22-9-5-6-10-25(22)34-29(27)23-12-13-26-24(17-23)19-33-37(26)30(38)39-31(2,3)4/h5-14,17-19,21H,15-16,20H2,1-4H3
• InChIKey: AYVFAUCDIGVEPO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate (CID 141344453) is tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate is CC1CN(c2ccccn2)CCN1c1cc2ccccc2nc1-c1ccc2c(cnn2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate?

The InChIKey is AYVFAUCDIGVEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-21-20-35(28-11-7-8-14-32-28)15-16-36(21)27-18-22-9-5-6-10-25(22)34-29(27)23-12-13-26-24(17-23)19-33-37(26)30(38)39-31(2,3)4/h5-14,17-19,21H,15-16,20H2,1-4H3.

What are the key properties of tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate?

tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinolin-2-yl]indazole-1-carboxylate is sourced from PubChem (CID 141344453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).