3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C24H31NO5 — CID 171387128

IUPAC3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOCCC1CCCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C24H31NO5/c1-16-21(29-15-22(26)25-13-6-5-7-17(25)12-14-28-2)11-10-19-18-8-3-4-9-20(18)24(27)30-23(16)19/h10-11,17H,3-9,12-15H2,1-2H3
InChIKeyAYCYUDWQIONAGW-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 171387128) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID171387128
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOCCC1CCCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C24H31NO5/c1-16-21(29-15-22(26)25-13-6-5-7-17(25)12-14-28-2)11-10-19-18-8-3-4-9-20(18)24(27)30-23(16)19/h10-11,17H,3-9,12-15H2,1-2H3
InChIKeyAYCYUDWQIONAGW-UHFFFAOYSA-N
XLogP3.78
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875783
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 71753934
3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171914500
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
5-methyl-2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 171908046
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 171911212
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5221598
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(1-methylpyrazol-4-yl)acetamide
CID 171913466

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 171387128) is 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is COCCC1CCCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3.
What is the InChIKey of 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is AYCYUDWQIONAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16-21(29-15-22(26)25-13-6-5-7-17(25)12-14-28-2)11-10-19-18-8-3-4-9-20(18)24(27)30-23(16)19/h10-11,17H,3-9,12-15H2,1-2H3.
What are the key properties of 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 413.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 171387128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).