4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

C23H27N5O3 — CID 175650582

IUPAC4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3C4CC3CN(c3cc(C)nc(C)n3)C4)CC2=O)c1
InChIInChI=1S/C23H27N5O3/c1-14-7-21(25-15(2)24-14)26-12-18-9-19(13-26)28(18)23(30)16-8-22(29)27(11-16)17-5-4-6-20(10-17)31-3/h4-7,10,16,18-19H,8-9,11-13H2,1-3H3
InChIKeyFJDDHTQPHSVCTP-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.94
Rot. Bonds4

About 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 175650582) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID175650582
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3C4CC3CN(c3cc(C)nc(C)n3)C4)CC2=O)c1
InChIInChI=1S/C23H27N5O3/c1-14-7-21(25-15(2)24-14)26-12-18-9-19(13-26)28(18)23(30)16-8-22(29)27(11-16)17-5-4-6-20(10-17)31-3/h4-7,10,16,18-19H,8-9,11-13H2,1-3H3
InChIKeyFJDDHTQPHSVCTP-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122342387
1-(3-methoxyphenyl)-4-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332539
1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one
CID 172905971
(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 175650355
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(4R)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 92746626
(4S)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 92746625
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
(3R)-1-(3-methoxyphenyl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25332343
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 122339233
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 175650582) is 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3C4CC3CN(c3cc(C)nc(C)n3)C4)CC2=O)c1.
What is the InChIKey of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is FJDDHTQPHSVCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-7-21(25-15(2)24-14)26-12-18-9-19(13-26)28(18)23(30)16-8-22(29)27(11-16)17-5-4-6-20(10-17)31-3/h4-7,10,16,18-19H,8-9,11-13H2,1-3H3.
What are the key properties of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 421.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 175650582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).