2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione

C37H41N5O4 — CID 91378408

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 91378408) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 91378408
• Molecular Formula: C37H41N5O4
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.32
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1ccc([C@@H](CCCNc2ccccn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H41N5O4/c1-26(27-11-5-4-6-12-27)40-21-23-41(24-22-40)31-14-9-13-29-35(31)37(44)42(36(29)43)30(15-10-20-39-34-16-7-8-19-38-34)28-17-18-32(45-2)33(25-28)46-3/h4-9,11-14,16-19,25-26,30H,10,15,20-24H2,1-3H3,(H,38,39)/t26?,30-/m1/s1
• InChIKey: PCODJWYXRKJUTP-NPRFROTHSA-N
• XLogP: 6.21
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione (CID 91378408) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione is COc1ccc([C@@H](CCCNc2ccccn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is PCODJWYXRKJUTP-NPRFROTHSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-26(27-11-5-4-6-12-27)40-21-23-41(24-22-40)31-14-9-13-29-35(31)37(44)42(36(29)43)30(15-10-20-39-34-16-7-8-19-38-34)28-17-18-32(45-2)33(25-28)46-3/h4-9,11-14,16-19,25-26,30H,10,15,20-24H2,1-3H3,(H,38,39)/t26?,30-/m1/s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione?

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 619.77 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 91378408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).