4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C22H26N4O4 — CID 136760387

IUPAC4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1
InChIInChI=1S/C22H26N4O4/c1-14-23-19(10-20(27)24-14)18-12-26(22(29)13-25-9-3-4-21(25)28)11-17(18)15-5-7-16(30-2)8-6-15/h5-8,10,17-18H,3-4,9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+/m0/s1
InChIKeyTUUOTINKCJXEGA-ZWKOTPCHSA-N
MW410.47 g/mol
LogP1.42
Rot. Bonds5

About 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760387) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760387
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1
InChIInChI=1S/C22H26N4O4/c1-14-23-19(10-20(27)24-14)18-12-26(22(29)13-25-9-3-4-21(25)28)11-17(18)15-5-7-16(30-2)8-6-15/h5-8,10,17-18H,3-4,9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+/m0/s1
InChIKeyTUUOTINKCJXEGA-ZWKOTPCHSA-N
XLogP1.42
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
N-(4-methoxyphenyl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 136988474
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
N-(4-methoxyphenyl)-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 136988407
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 106671974
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136819876
1-[3-[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133120095
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
3-[2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72900722
1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
CID 171708076
1-[2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)morpholin-4-yl]-2-oxoethyl]azepan-2-one
CID 136793093

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760387) is 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is COc1ccc([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1.
What is the InChIKey of 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is TUUOTINKCJXEGA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14-23-19(10-20(27)24-14)18-12-26(22(29)13-25-9-3-4-21(25)28)11-17(18)15-5-7-16(30-2)8-6-15/h5-8,10,17-18H,3-4,9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 410.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).