methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate

C26H31NO8 — CID 171358667

IUPACmethyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc([C@@H]3CC(=O)c4c(O)cc(OC)cc4O3)cc2)CC1
InChIInChI=1S/C26H31NO8/c1-32-20-11-21(29)25-22(30)13-23(35-24(25)12-20)16-3-5-19(6-4-16)34-15-18(28)14-27-9-7-17(8-10-27)26(31)33-2/h3-6,11-12,17-18,23,28-29H,7-10,13-15H2,1-2H3/t18?,23-/m0/s1
InChIKeyNWVVCGWWBLRTMD-IMMUGOHXSA-N
MW485.53 g/mol
LogP2.73
Rot. Bonds8

About methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 171358667) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID171358667
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Namemethyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc([C@@H]3CC(=O)c4c(O)cc(OC)cc4O3)cc2)CC1
InChIInChI=1S/C26H31NO8/c1-32-20-11-21(29)25-22(30)13-23(35-24(25)12-20)16-3-5-19(6-4-16)34-15-18(28)14-27-9-7-17(8-10-27)26(31)33-2/h3-6,11-12,17-18,23,28-29H,7-10,13-15H2,1-2H3/t18?,23-/m0/s1
InChIKeyNWVVCGWWBLRTMD-IMMUGOHXSA-N
XLogP2.73
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 171345974
(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 171345011
5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
CID 42608070
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45197929
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 126961574
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 135383027
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate (CID 171358667) is methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2ccc([C@@H]3CC(=O)c4c(O)cc(OC)cc4O3)cc2)CC1.
What is the InChIKey of methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is NWVVCGWWBLRTMD-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H31NO8/c1-32-20-11-21(29)25-22(30)13-23(35-24(25)12-20)16-3-5-19(6-4-16)34-15-18(28)14-27-9-7-17(8-10-27)26(31)33-2/h3-6,11-12,17-18,23,28-29H,7-10,13-15H2,1-2H3/t18?,23-/m0/s1.
What are the key properties of methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 485.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 171358667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).