1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C46H39N7O7 — CID 134372739

About 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 134372739) has the molecular formula C46H39N7O7 and a molecular weight of 801.86 g/mol. Its IUPAC name is 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 134372739
• Molecular Formula: C46H39N7O7
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.29
• IUPAC Name: 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)ncnc32)C1
• InChI: InChI=1S/C46H39N7O7/c1-3-41(54)51-26-10-13-35(28-51)52-45-42(43(50-52)33-18-23-37(24-19-33)59-36-14-8-5-9-15-36)44(47-29-48-45)49-46(55)58-30(2)34-20-25-39(53(56)57)40(27-34)60-38-21-16-32(17-22-38)31-11-6-4-7-12-31/h3-9,11-12,14-25,27,29-30,35H,1,10,13,26,28H2,2H3,(H,47,48,49,55)/t30?,35-/m1/s1
• InChIKey: VEFYOUSZRRNCSP-MEXJTYAOSA-N
• XLogP: 10.31
• TPSA: 163.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 134372739) is 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)ncnc32)C1.

What is the InChIKey of 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is VEFYOUSZRRNCSP-MEXJTYAOSA-N. The full InChI is InChI=1S/C46H39N7O7/c1-3-41(54)51-26-10-13-35(28-51)52-45-42(43(50-52)33-18-23-37(24-19-33)59-36-14-8-5-9-15-36)44(47-29-48-45)49-46(55)58-30(2)34-20-25-39(53(56)57)40(27-34)60-38-21-16-32(17-22-38)31-11-6-4-7-12-31/h3-9,11-12,14-25,27,29-30,35H,1,10,13,26,28H2,2H3,(H,47,48,49,55)/t30?,35-/m1/s1.

What are the key properties of 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 801.86 g/mol, XLogP of 10.31, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-nitro-3-(4-phenylphenoxy)phenyl]ethyl N-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 134372739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).