5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

C24H26N2O5 — CID 171909404

IUPAC5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C24H26N2O5/c1-14-8-20(23-15(2)16(3)24(29)31-21(23)9-14)30-13-22(28)26-11-18(19(27)12-26)10-17-4-6-25-7-5-17/h4-9,18-19,27H,10-13H2,1-3H3/t18-,19-/m1/s1
InChIKeyOYABIRWTCIPBTM-RTBURBONSA-N
MW422.48 g/mol
LogP2.55
Rot. Bonds5

About 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (PubChem CID 171909404) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
PubChem CID171909404
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C24H26N2O5/c1-14-8-20(23-15(2)16(3)24(29)31-21(23)9-14)30-13-22(28)26-11-18(19(27)12-26)10-17-4-6-25-7-5-17/h4-9,18-19,27H,10-13H2,1-3H3/t18-,19-/m1/s1
InChIKeyOYABIRWTCIPBTM-RTBURBONSA-N
XLogP2.55
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171910084
3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
CID 171911624
3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one
CID 171915967
5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171915696
5-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171386567
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134698022
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709988
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (CID 171909404) is 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is Cc1cc(OCC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The InChIKey is OYABIRWTCIPBTM-RTBURBONSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-14-8-20(23-15(2)16(3)24(29)31-21(23)9-14)30-13-22(28)26-11-18(19(27)12-26)10-17-4-6-25-7-5-17/h4-9,18-19,27H,10-13H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one has a molecular weight of 422.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 171909404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).