[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

C28H31N3O4 — CID 129459217

IUPAC[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4ccc(OC)cc4)CCOCC3)n2)cc1
InChIInChI=1S/C28H31N3O4/c1-33-22-9-5-20(6-10-22)26-29-16-13-24(30-26)25-4-3-17-31(25)27(32)28(14-18-35-19-15-28)21-7-11-23(34-2)12-8-21/h5-13,16,25H,3-4,14-15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyWRTLHJXCNMZNQK-VWLOTQADSA-N
MW473.57 g/mol
LogP4.57
Rot. Bonds6

About [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 129459217) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID129459217
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4ccc(OC)cc4)CCOCC3)n2)cc1
InChIInChI=1S/C28H31N3O4/c1-33-22-9-5-20(6-10-22)26-29-16-13-24(30-26)25-4-3-17-31(25)27(32)28(14-18-35-19-15-28)21-7-11-23(34-2)12-8-21/h5-13,16,25H,3-4,14-15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyWRTLHJXCNMZNQK-VWLOTQADSA-N
XLogP4.57
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155986592
[1-(4-methoxyphenyl)cyclopropyl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91918871
[1-(2-fluorophenyl)cyclopentyl]-[(2R)-2-(2-phenylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 129453255
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
1-[3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137653
[1-(4-methoxyphenyl)cyclopropyl]-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206111
[1-(4-methoxyphenyl)cyclopropyl]-(2-methylpiperidin-1-yl)methanone
CID 110485731
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 47718009
[1-(4-methoxyphenyl)cyclopropyl]-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 124954939
[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95816160
[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129456421
(2-fluorophenyl)-[(3R)-3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093653

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (CID 129459217) is [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4ccc(OC)cc4)CCOCC3)n2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is WRTLHJXCNMZNQK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-33-22-9-5-20(6-10-22)26-29-16-13-24(30-26)25-4-3-17-31(25)27(32)28(14-18-35-19-15-28)21-7-11-23(34-2)12-8-21/h5-13,16,25H,3-4,14-15,17-19H2,1-2H3/t25-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129459217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).