[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

C25H28N2O5 — CID 41323095

IUPAC[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c(OC)c1
InChIInChI=1S/C25H28N2O5/c1-16-22(17(2)32-26-16)15-31-20-8-5-7-18(13-20)25(28)27-12-6-9-23(27)21-11-10-19(29-3)14-24(21)30-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3/t23-/m0/s1
InChIKeyCHNCVMBNPRGURH-QHCPKHFHSA-N
MW436.51 g/mol
LogP4.86
Rot. Bonds7

About [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (PubChem CID 41323095) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
PubChem CID41323095
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c(OC)c1
InChIInChI=1S/C25H28N2O5/c1-16-22(17(2)32-26-16)15-31-20-8-5-7-18(13-20)25(28)27-12-6-9-23(27)21-11-10-19(29-3)14-24(21)30-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3/t23-/m0/s1
InChIKeyCHNCVMBNPRGURH-QHCPKHFHSA-N
XLogP4.86
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41292877
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 30470506
2-(2,4-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 47862645
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42896770
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 46603357
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]ethanone
CID 60509738
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 125007704
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097025
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 97002054
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (CID 41323095) is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is COc1ccc([C@@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c(OC)c1.
What is the InChIKey of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is CHNCVMBNPRGURH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-22(17(2)32-26-16)15-31-20-8-5-7-18(13-20)25(28)27-12-6-9-23(27)21-11-10-19(29-3)14-24(21)30-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3/t23-/m0/s1.
What are the key properties of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 436.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 41323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).