[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

C23H27NO5 — CID 92594770

IUPAC[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2COc3c(cccc3OC)C2)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-26-17-9-10-18(21(13-17)28-3)19-7-5-11-24(19)23(25)16-12-15-6-4-8-20(27-2)22(15)29-14-16/h4,6,8-10,13,16,19H,5,7,11-12,14H2,1-3H3/t16-,19-/m0/s1
InChIKeyMXTKRHCOKICTGL-LPHOPBHVSA-N
MW397.47 g/mol
LogP3.63
Rot. Bonds5

About [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (PubChem CID 92594770) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
PubChem CID92594770
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2COc3c(cccc3OC)C2)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-26-17-9-10-18(21(13-17)28-3)19-7-5-11-24(19)23(25)16-12-15-6-4-8-20(27-2)22(15)29-14-16/h4,6,8-10,13,16,19H,5,7,11-12,14H2,1-3H3/t16-,19-/m0/s1
InChIKeyMXTKRHCOKICTGL-LPHOPBHVSA-N
XLogP3.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(4S)-1-cyclopropyl-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 92594763
(4R)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94097508
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 122134394
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
(3R)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 40919247
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 72871709
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (CID 92594770) is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The canonical SMILES for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2COc3c(cccc3OC)C2)c(OC)c1.
What is the InChIKey of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The InChIKey is MXTKRHCOKICTGL-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H27NO5/c1-26-17-9-10-18(21(13-17)28-3)19-7-5-11-24(19)23(25)16-12-15-6-4-8-20(27-2)22(15)29-14-16/h4,6,8-10,13,16,19H,5,7,11-12,14H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone has a molecular weight of 397.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is sourced from PubChem (CID 92594770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).