N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide

C39H45N5O5 — CID 58295978

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 58295978) has the molecular formula C39H45N5O5 and a molecular weight of 663.82 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]-2,5-dimethyl-1H-pyrrole-3-carboxamide.

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]-2,5-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 58295978
• Molecular Formula: C39H45N5O5
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.34
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: COc1ccc([C@@H](CCCNC(=O)c2cc(C)[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C39H45N5O5/c1-25-23-31(26(2)41-25)37(45)40-18-10-15-32(29-16-17-34(48-4)35(24-29)49-5)44-38(46)30-13-9-14-33(36(30)39(44)47)43-21-19-42(20-22-43)27(3)28-11-7-6-8-12-28/h6-9,11-14,16-17,23-24,27,32,41H,10,15,18-22H2,1-5H3,(H,40,45)/t27-,32-/m1/s1
• InChIKey: HPPLMMABKLDSNY-WXGMZPBLSA-N
• XLogP: 6.08
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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]-2,5-dimethyl-1H-pyrrole-3-carboxamide?

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]-2,5-dimethyl-1H-pyrrole-3-carboxamide (CID 58295978) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide.

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]-2,5-dimethyl-1H-pyrrole-3-carboxamide?

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]-2,5-dimethyl-1H-pyrrole-3-carboxamide is COc1ccc([C@@H](CCCNC(=O)c2cc(C)[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.

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]-2,5-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is HPPLMMABKLDSNY-WXGMZPBLSA-N. The full InChI is InChI=1S/C39H45N5O5/c1-25-23-31(26(2)41-25)37(45)40-18-10-15-32(29-16-17-34(48-4)35(24-29)49-5)44-38(46)30-13-9-14-33(36(30)39(44)47)43-21-19-42(20-22-43)27(3)28-11-7-6-8-12-28/h6-9,11-14,16-17,23-24,27,32,41H,10,15,18-22H2,1-5H3,(H,40,45)/t27-,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]-2,5-dimethyl-1H-pyrrole-3-carboxamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 663.82 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 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]-2,5-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).