1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C29H37ClN2O4 — CID 122471789

IUPAC1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1CC1(C)C
InChIInChI=1S/C29H37ClN2O4/c1-5-24(21-7-9-23(30)10-8-21)31(19-22-17-29(22,2)3)18-20-6-11-25(26(16-20)35-4)36-15-14-32-27(33)12-13-28(32)34/h6-11,16,22,24H,5,12-15,17-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyFIMNGZQJYBLATP-VWNXMTODSA-N
MW513.08 g/mol
LogP5.88
Rot. Bonds12

About 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471789) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID122471789
Molecular FormulaC29H37ClN2O4
Molecular Weight513.08 g/mol
Exact Mass512.24
IUPAC Name1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1CC1(C)C
InChIInChI=1S/C29H37ClN2O4/c1-5-24(21-7-9-23(30)10-8-21)31(19-22-17-29(22,2)3)18-20-6-11-25(26(16-20)35-4)36-15-14-32-27(33)12-13-28(32)34/h6-11,16,22,24H,5,12-15,17-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyFIMNGZQJYBLATP-VWNXMTODSA-N
XLogP5.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471789) is 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is CC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C[C@H]1CC1(C)C.
What is the InChIKey of 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is FIMNGZQJYBLATP-VWNXMTODSA-N. The full InChI is InChI=1S/C29H37ClN2O4/c1-5-24(21-7-9-23(30)10-8-21)31(19-22-17-29(22,2)3)18-20-6-11-25(26(16-20)35-4)36-15-14-32-27(33)12-13-28(32)34/h6-11,16,22,24H,5,12-15,17-19H2,1-4H3/t22-,24+/m1/s1.
What are the key properties of 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 513.08 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).