N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide

C39H50N4O5 — CID 70314425

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide (PubChem CID 70314425) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
• PubChem CID: 70314425
• Molecular Formula: C39H50N4O5
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.38
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
• SMILES: CCCCC(C)C(=O)NCCC[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O
• InChI: InChI=1S/C39H50N4O5/c1-6-7-13-27(2)37(44)40-21-12-18-32(30-19-20-34(47-4)35(26-30)48-5)43-38(45)31-16-11-17-33(36(31)39(43)46)42-24-22-41(23-25-42)28(3)29-14-9-8-10-15-29/h8-11,14-17,19-20,26-28,32H,6-7,12-13,18,21-25H2,1-5H3,(H,40,44)/t27?,28-,32-/m1/s1
• InChIKey: QVNNMKMGQJKDHN-AIOSLELTSA-N
• XLogP: 6.65
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide (CID 70314425) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide.

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

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide is CCCCC(C)C(=O)NCCC[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O.

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

The InChIKey is QVNNMKMGQJKDHN-AIOSLELTSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-6-7-13-27(2)37(44)40-21-12-18-32(30-19-20-34(47-4)35(26-30)48-5)43-38(45)31-16-11-17-33(36(31)39(43)46)42-24-22-41(23-25-42)28(3)29-14-9-8-10-15-29/h8-11,14-17,19-20,26-28,32H,6-7,12-13,18,21-25H2,1-5H3,(H,40,44)/t27?,28-,32-/m1/s1.

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide has a molecular weight of 654.85 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide is sourced from PubChem (CID 70314425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).