(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C33H38N2O5 — CID 67400683

IUPAC(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)=O)c(OC)n2)c(OC)c1
InChIInChI=1S/C33H38N2O5/c1-21(36)27-15-16-29(34-32(27)40-7)28(22-8-11-24(12-9-22)33(2,3)4)18-25-13-17-31(37)35(25)20-23-10-14-26(38-5)19-30(23)39-6/h8-12,14-16,18-19,25H,13,17,20H2,1-7H3/t25-/m1/s1
InChIKeyQBZALQHFMULYSI-RUZDIDTESA-N
MW542.68 g/mol
LogP6.23
Rot. Bonds9

About (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 67400683) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID67400683
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)=O)c(OC)n2)c(OC)c1
InChIInChI=1S/C33H38N2O5/c1-21(36)27-15-16-29(34-32(27)40-7)28(22-8-11-24(12-9-22)33(2,3)4)18-25-13-17-31(37)35(25)20-23-10-14-26(38-5)19-30(23)39-6/h8-12,14-16,18-19,25H,13,17,20H2,1-7H3/t25-/m1/s1
InChIKeyQBZALQHFMULYSI-RUZDIDTESA-N
XLogP6.23
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-[(E)-2-(4-tert-butylphenyl)-2-[5-[4-(dimethylamino)butyl]-6-methoxy-2-pyridinyl]ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 67399343
(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 67397856
5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 76790382
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
CID 155435657
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
N'-(4-tert-butylbenzoyl)-2,4-dimethoxybenzohydrazide
CID 7980035
(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 67400683) is (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)=O)c(OC)n2)c(OC)c1.
What is the InChIKey of (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is QBZALQHFMULYSI-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-21(36)27-15-16-29(34-32(27)40-7)28(22-8-11-24(12-9-22)33(2,3)4)18-25-13-17-31(37)35(25)20-23-10-14-26(38-5)19-30(23)39-6/h8-12,14-16,18-19,25H,13,17,20H2,1-7H3/t25-/m1/s1.
What are the key properties of (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 542.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).