(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one

C24H30N2O3 — CID 125179028

IUPAC(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCC[C@H]2CCC(=O)N2C[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3/c1-28-21-9-6-18(7-10-21)16-25-14-12-20-8-11-24(27)26(20)17-23-22-5-3-2-4-19(22)13-15-29-23/h2-7,9-10,20,23,25H,8,11-17H2,1H3/t20-,23-/m1/s1
InChIKeyYUVKXCIDEFRFTL-NFBKMPQASA-N
MW394.52 g/mol
LogP3.48
Rot. Bonds8

About (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one

(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one (PubChem CID 125179028) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
PubChem CID125179028
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCC[C@H]2CCC(=O)N2C[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3/c1-28-21-9-6-18(7-10-21)16-25-14-12-20-8-11-24(27)26(20)17-23-22-5-3-2-4-19(22)13-15-29-23/h2-7,9-10,20,23,25H,8,11-17H2,1H3/t20-,23-/m1/s1
InChIKeyYUVKXCIDEFRFTL-NFBKMPQASA-N
XLogP3.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
CID 45182199
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 74501429
methyl 4-[[2-[(2R)-1-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26356113
1-(2-methoxyethyl)-5-[2-(naphthalen-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118757536
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 52993220
5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]pyrrolidin-2-one
CID 126466784
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one (CID 125179028) is (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one is COc1ccc(CNCC[C@H]2CCC(=O)N2C[C@H]2OCCc3ccccc32)cc1.
What is the InChIKey of (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is YUVKXCIDEFRFTL-NFBKMPQASA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-21-9-6-18(7-10-21)16-25-14-12-20-8-11-24(27)26(20)17-23-22-5-3-2-4-19(22)13-15-29-23/h2-7,9-10,20,23,25H,8,11-17H2,1H3/t20-,23-/m1/s1.
What are the key properties of (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one?
(5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 125179028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).