N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide

C37H39N5O5 — CID 90907318

About N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 90907318) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 90907318
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide
• SMILES: COc1ccc([C@@H](CCNC(=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H39N5O5/c1-25(26-8-5-4-6-9-26)40-20-22-41(23-21-40)31-11-7-10-29-34(31)37(45)42(36(29)44)30(28-12-13-32(46-2)33(24-28)47-3)16-19-39-35(43)27-14-17-38-18-15-27/h4-15,17-18,24-25,30H,16,19-23H2,1-3H3,(H,39,43)/t25?,30-/m1/s1
• InChIKey: ABQVSZSADCUCKX-BRUPJXTFSA-N
• XLogP: 5.14
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide?

The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide (CID 90907318) is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide is COc1ccc([C@@H](CCNC(=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide?

The InChIKey is ABQVSZSADCUCKX-BRUPJXTFSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-25(26-8-5-4-6-9-26)40-20-22-41(23-21-40)31-11-7-10-29-34(31)37(45)42(36(29)44)30(28-12-13-32(46-2)33(24-28)47-3)16-19-39-35(43)27-14-17-38-18-15-27/h4-15,17-18,24-25,30H,16,19-23H2,1-3H3,(H,39,43)/t25?,30-/m1/s1.

What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide?

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 633.75 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 90907318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).