2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide

C23H31N3O5 — CID 171914586

IUPAC2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H]3COC[C@@H]3N3CCN(C)CC3)c12
InChIInChI=1S/C23H31N3O5/c1-4-16-11-22(28)31-20-10-15(2)9-19(23(16)20)30-14-21(27)24-17-12-29-13-18(17)26-7-5-25(3)6-8-26/h9-11,17-18H,4-8,12-14H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyQQJZWDHAEOPIAY-ROUUACIJSA-N
MW429.52 g/mol
LogP1.17
Rot. Bonds6

About 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide

2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide (PubChem CID 171914586) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
PubChem CID171914586
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H]3COC[C@@H]3N3CCN(C)CC3)c12
InChIInChI=1S/C23H31N3O5/c1-4-16-11-22(28)31-20-10-15(2)9-19(23(16)20)30-14-21(27)24-17-12-29-13-18(17)26-7-5-25(3)6-8-26/h9-11,17-18H,4-8,12-14H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyQQJZWDHAEOPIAY-ROUUACIJSA-N
XLogP1.17
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 171916127
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 4906700
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
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 4562834
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide?
The IUPAC name of 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide (CID 171914586) is 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H]3COC[C@@H]3N3CCN(C)CC3)c12.
What is the InChIKey of 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide?
The InChIKey is QQJZWDHAEOPIAY-ROUUACIJSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-16-11-22(28)31-20-10-15(2)9-19(23(16)20)30-14-21(27)24-17-12-29-13-18(17)26-7-5-25(3)6-8-26/h9-11,17-18H,4-8,12-14H2,1-3H3,(H,24,27)/t17-,18-/m0/s1.
What are the key properties of 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide?
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide has a molecular weight of 429.52 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide is sourced from PubChem (CID 171914586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).