7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one

C22H30N2O5 — CID 171914852

IUPAC7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCC(CO)(CN(C)C)CC3)ccc12
InChIInChI=1S/C22H30N2O5/c1-4-16-11-21(27)29-19-12-17(5-6-18(16)19)28-13-20(26)24-9-7-22(15-25,8-10-24)14-23(2)3/h5-6,11-12,25H,4,7-10,13-15H2,1-3H3
InChIKeyVVVBNTJVXXAREB-UHFFFAOYSA-N
MW402.49 g/mol
LogP1.90
Rot. Bonds7

About 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one

7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one (PubChem CID 171914852) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
PubChem CID171914852
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCC(CO)(CN(C)C)CC3)ccc12
InChIInChI=1S/C22H30N2O5/c1-4-16-11-21(27)29-19-12-17(5-6-18(16)19)28-13-20(26)24-9-7-22(15-25,8-10-24)14-23(2)3/h5-6,11-12,25H,4,7-10,13-15H2,1-3H3
InChIKeyVVVBNTJVXXAREB-UHFFFAOYSA-N
XLogP1.90
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.90
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-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171907681
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
4-ethyl-7-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386816
7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 1079187
N-cyclohexyl-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 4816840
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-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
4-methyl-7-[2-oxo-2-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)ethoxy]chromen-2-one
CID 108730429
6-methyl-1'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734544
7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 171910311

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one (CID 171914852) is 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)N3CCC(CO)(CN(C)C)CC3)ccc12.
What is the InChIKey of 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The InChIKey is VVVBNTJVXXAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-16-11-21(27)29-19-12-17(5-6-18(16)19)28-13-20(26)24-9-7-22(15-25,8-10-24)14-23(2)3/h5-6,11-12,25H,4,7-10,13-15H2,1-3H3.
What are the key properties of 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one has a molecular weight of 402.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 171914852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).