tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate

C30H38N6O4 — CID 164537505

About tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 164537505) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 164537505
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C1CCNc2c1nn(-c1ccc(Oc3ccccc3)cc1)c2C(N)=O
• InChI: InChI=1S/C30H38N6O4/c1-19-18-35(29(38)40-30(3,4)5)20(2)17-34(19)24-15-16-32-26-25(24)33-36(27(26)28(31)37)21-11-13-23(14-12-21)39-22-9-7-6-8-10-22/h6-14,19-20,24,32H,15-18H2,1-5H3,(H2,31,37)/t19-,20+,24?/m1/s1
• InChIKey: VKRGPWKQYGXWLS-HVUWCZLESA-N
• XLogP: 4.95
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 164537505) is tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C1CCNc2c1nn(-c1ccc(Oc3ccccc3)cc1)c2C(N)=O.

What is the InChIKey of tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is VKRGPWKQYGXWLS-HVUWCZLESA-N. The full InChI is InChI=1S/C30H38N6O4/c1-19-18-35(29(38)40-30(3,4)5)20(2)17-34(19)24-15-16-32-26-25(24)33-36(27(26)28(31)37)21-11-13-23(14-12-21)39-22-9-7-6-8-10-22/h6-14,19-20,24,32H,15-18H2,1-5H3,(H2,31,37)/t19-,20+,24?/m1/s1.

What are the key properties of tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164537505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).