7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one

C20H26N2O5 — CID 171907681

IUPAC7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@H](O)[C@@H](N(C)C)C3)ccc12
InChIInChI=1S/C20H26N2O5/c1-4-13-9-20(25)27-18-10-14(5-6-15(13)18)26-12-19(24)22-8-7-17(23)16(11-22)21(2)3/h5-6,9-10,16-17,23H,4,7-8,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyZEOTXZBFBQLDCR-IRXDYDNUSA-N
MW374.44 g/mol
LogP1.26
Rot. Bonds5

About 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one

7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one (PubChem CID 171907681) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
PubChem CID171907681
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@H](O)[C@@H](N(C)C)C3)ccc12
InChIInChI=1S/C20H26N2O5/c1-4-13-9-20(25)27-18-10-14(5-6-15(13)18)26-12-19(24)22-8-7-17(23)16(11-22)21(2)3/h5-6,9-10,16-17,23H,4,7-8,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyZEOTXZBFBQLDCR-IRXDYDNUSA-N
XLogP1.26
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.26
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

7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171914852
N-cyclohexyl-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 4816840
4-ethyl-7-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386816
7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 171913450
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 1079187
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491858
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one (CID 171907681) is 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)N3CC[C@H](O)[C@@H](N(C)C)C3)ccc12.
What is the InChIKey of 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The InChIKey is ZEOTXZBFBQLDCR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-13-9-20(25)27-18-10-14(5-6-15(13)18)26-12-19(24)22-8-7-17(23)16(11-22)21(2)3/h5-6,9-10,16-17,23H,4,7-8,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one has a molecular weight of 374.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 171907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).