[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

C23H27NO5 — CID 92598542

IUPAC[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1ccc2c(c1)C[C@H](C(=O)N1CCC[C@@H]1c1cc(OC)ccc1OC)CO2
InChIInChI=1S/C23H27NO5/c1-26-17-6-8-21-15(12-17)11-16(14-29-21)23(25)24-10-4-5-20(24)19-13-18(27-2)7-9-22(19)28-3/h6-9,12-13,16,20H,4-5,10-11,14H2,1-3H3/t16-,20+/m0/s1
InChIKeyAVZYMMMTVQSLOO-OXJNMPFZSA-N
MW397.47 g/mol
LogP3.63
Rot. Bonds5

About [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone

[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (PubChem CID 92598542) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
PubChem CID92598542
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
SMILESCOc1ccc2c(c1)C[C@H](C(=O)N1CCC[C@@H]1c1cc(OC)ccc1OC)CO2
InChIInChI=1S/C23H27NO5/c1-26-17-6-8-21-15(12-17)11-16(14-29-21)23(25)24-10-4-5-20(24)19-13-18(27-2)7-9-22(19)28-3/h6-9,12-13,16,20H,4-5,10-11,14H2,1-3H3/t16-,20+/m0/s1
InChIKeyAVZYMMMTVQSLOO-OXJNMPFZSA-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

1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92594770
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 95286989
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55388919
(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397224
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734578

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The IUPAC name of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone (CID 92598542) is [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone.
What is the SMILES notation for [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The canonical SMILES for [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is COc1ccc2c(c1)C[C@H](C(=O)N1CCC[C@@H]1c1cc(OC)ccc1OC)CO2.
What is the InChIKey of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
The InChIKey is AVZYMMMTVQSLOO-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H27NO5/c1-26-17-6-8-21-15(12-17)11-16(14-29-21)23(25)24-10-4-5-20(24)19-13-18(27-2)7-9-22(19)28-3/h6-9,12-13,16,20H,4-5,10-11,14H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone?
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-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 [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone is sourced from PubChem (CID 92598542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).