1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide

C26H31N2O6+ — CID 2345881

IUPAC1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(-c2c(C)oc3cc(OC[C@H](O)C[NH+]4CCC(C(N)=O)CC4)ccc3c2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-16-24(17-3-5-20(32-2)6-4-17)25(30)22-8-7-21(13-23(22)34-16)33-15-19(29)14-28-11-9-18(10-12-28)26(27)31/h3-8,13,18-19,29H,9-12,14-15H2,1-2H3,(H2,27,31)/p+1/t19-/m1/s1
InChIKeyCIMDANJNUATIGK-LJQANCHMSA-O
MW467.54 g/mol
LogP1.30
Rot. Bonds8

About 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide

1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide (PubChem CID 2345881) has the molecular formula C26H31N2O6+ and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide
PubChem CID2345881
Molecular FormulaC26H31N2O6+
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(-c2c(C)oc3cc(OC[C@H](O)C[NH+]4CCC(C(N)=O)CC4)ccc3c2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-16-24(17-3-5-20(32-2)6-4-17)25(30)22-8-7-21(13-23(22)34-16)33-15-19(29)14-28-11-9-18(10-12-28)26(27)31/h3-8,13,18-19,29H,9-12,14-15H2,1-2H3,(H2,27,31)/p+1/t19-/m1/s1
InChIKeyCIMDANJNUATIGK-LJQANCHMSA-O
XLogP1.30
TPSA116.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
7-[(3,4-dichlorophenyl)methoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one
CID 2016693
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
CID 41118398
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
N-(2,5-dimethoxyphenyl)-2-[2-methyl-4-oxo-3-(4-propan-2-ylphenyl)chromen-7-yl]oxyacetamide
CID 2185121

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide (CID 2345881) is 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide is COc1ccc(-c2c(C)oc3cc(OC[C@H](O)C[NH+]4CCC(C(N)=O)CC4)ccc3c2=O)cc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide?
The InChIKey is CIMDANJNUATIGK-LJQANCHMSA-O. The full InChI is InChI=1S/C26H30N2O6/c1-16-24(17-3-5-20(32-2)6-4-17)25(30)22-8-7-21(13-23(22)34-16)33-15-19(29)14-28-11-9-18(10-12-28)26(27)31/h3-8,13,18-19,29H,9-12,14-15H2,1-2H3,(H2,27,31)/p+1/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide?
1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 2345881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).