(4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate

C41H39N9O7 — CID 170158541

About (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate

(4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate (PubChem CID 170158541) has the molecular formula C41H39N9O7 and a molecular weight of 769.82 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate
• PubChem CID: 170158541
• Molecular Formula: C41H39N9O7
• Molecular Weight: 769.82 g/mol
• Exact Mass: 769.30
• IUPAC Name: (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C(c3ccc([N+](=O)[O-])cc3)C2)CC1
• InChI: InChI=1S/C41H39N9O7/c42-39-37-38(29-8-14-34(15-9-29)56-33-4-2-1-3-5-33)45-48(40(37)44-26-43-39)30-19-21-46(22-20-30)25-27-18-23-47(36(24-27)28-6-10-31(11-7-28)49(52)53)41(51)57-35-16-12-32(13-17-35)50(54)55/h1-17,26-27,30,36H,18-25H2,(H2,42,43,44)
• InChIKey: GWKJLYFDKWFWSU-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 197.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.82
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate (CID 170158541) is (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C(c3ccc([N+](=O)[O-])cc3)C2)CC1.

What is the InChIKey of (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate?

The InChIKey is GWKJLYFDKWFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N9O7/c42-39-37-38(29-8-14-34(15-9-29)56-33-4-2-1-3-5-33)45-48(40(37)44-26-43-39)30-19-21-46(22-20-30)25-27-18-23-47(36(24-27)28-6-10-31(11-7-28)49(52)53)41(51)57-35-16-12-32(13-17-35)50(54)55/h1-17,26-27,30,36H,18-25H2,(H2,42,43,44).

What are the key properties of (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate?

(4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate has a molecular weight of 769.82 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 170158541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).