(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone

C24H31N2O4+ — CID 8856325

IUPAC(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccc([C@@H]2CCC[NH+]2[C@H](C(=O)N2CCOCC2)c2ccccc2)c(OC)c1
InChIInChI=1S/C24H30N2O4/c1-28-19-10-11-20(22(17-19)29-2)21-9-6-12-26(21)23(18-7-4-3-5-8-18)24(27)25-13-15-30-16-14-25/h3-5,7-8,10-11,17,21,23H,6,9,12-16H2,1-2H3/p+1/t21-,23-/m0/s1
InChIKeyIDKWMHUXCDHLCE-GMAHTHKFSA-O
MW411.52 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone

(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 8856325) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID8856325
Molecular FormulaC24H31N2O4+
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccc([C@@H]2CCC[NH+]2[C@H](C(=O)N2CCOCC2)c2ccccc2)c(OC)c1
InChIInChI=1S/C24H30N2O4/c1-28-19-10-11-20(22(17-19)29-2)21-9-6-12-26(21)23(18-7-4-3-5-8-18)24(27)25-13-15-30-16-14-25/h3-5,7-8,10-11,17,21,23H,6,9,12-16H2,1-2H3/p+1/t21-,23-/m0/s1
InChIKeyIDKWMHUXCDHLCE-GMAHTHKFSA-O
XLogP2.02
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopropyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-2-phenylacetamide
CID 8833759
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 9130673
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7716217
4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11934382
(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8856433
(2S)-2-(3-methoxyphenoxy)-1-morpholin-4-ylpropan-1-one
CID 92679202
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934246
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81354077
(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934292
(2R,3R)-1-(2,4-dimethoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92573468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone (CID 8856325) is (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone is COc1ccc([C@@H]2CCC[NH+]2[C@H](C(=O)N2CCOCC2)c2ccccc2)c(OC)c1.
What is the InChIKey of (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is IDKWMHUXCDHLCE-GMAHTHKFSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-28-19-10-11-20(22(17-19)29-2)21-9-6-12-26(21)23(18-7-4-3-5-8-18)24(27)25-13-15-30-16-14-25/h3-5,7-8,10-11,17,21,23H,6,9,12-16H2,1-2H3/p+1/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 411.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 8856325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).