1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate

C23H26NO6- — CID 8016248

IUPAC1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])CC3)c(=O)oc2c1
InChIInChI=1S/C23H27NO6/c1-14(2)13-29-17-4-5-18-15(3)19(23(28)30-20(18)12-17)6-7-21(25)24-10-8-16(9-11-24)22(26)27/h4-5,12,16H,1,6-11,13H2,2-3H3,(H,26,27)/p-1
InChIKeyIMDKFLADHPMVRR-UHFFFAOYSA-M
MW412.46 g/mol
LogP1.98
Rot. Bonds7

About 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate

1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 8016248) has the molecular formula C23H26NO6- and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID8016248
Molecular FormulaC23H26NO6-
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])CC3)c(=O)oc2c1
InChIInChI=1S/C23H27NO6/c1-14(2)13-29-17-4-5-18-15(3)19(23(28)30-20(18)12-17)6-7-21(25)24-10-8-16(9-11-24)22(26)27/h4-5,12,16H,1,6-11,13H2,2-3H3,(H,26,27)/p-1
InChIKeyIMDKFLADHPMVRR-UHFFFAOYSA-M
XLogP1.98
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one
CID 52905097
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
CID 45371136
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate (CID 8016248) is 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate is C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])CC3)c(=O)oc2c1.
What is the InChIKey of 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is IMDKFLADHPMVRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NO6/c1-14(2)13-29-17-4-5-18-15(3)19(23(28)30-20(18)12-17)6-7-21(25)24-10-8-16(9-11-24)22(26)27/h4-5,12,16H,1,6-11,13H2,2-3H3,(H,26,27)/p-1.
What are the key properties of 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate?
1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 8016248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).