tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate

C31H33N7O2 — CID 91128226

About tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 91128226) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 91128226
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3c2)C1C#N
• InChI: InChI=1S/C31H33N7O2/c1-19-25(17-32)28(26(18-33)20(2)34-19)22-8-11-27-24(16-22)29(36-35-27)21-6-9-23(10-7-21)37-12-14-38(15-13-37)30(39)40-31(3,4)5/h6-11,16,25,28H,12-15H2,1-5H3,(H,35,36)
• InChIKey: STGYCXQZOFXDCW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 121.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate (CID 91128226) is tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate is CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3c2)C1C#N.

What is the InChIKey of tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is STGYCXQZOFXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-19-25(17-32)28(26(18-33)20(2)34-19)22-8-11-27-24(16-22)29(36-35-27)21-6-9-23(10-7-21)37-12-14-38(15-13-37)30(39)40-31(3,4)5/h6-11,16,25,28H,12-15H2,1-5H3,(H,35,36).

What are the key properties of tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-1H-indazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 91128226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).