(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

C31H36N2O6 — CID 171345974

IUPAC(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)O[C@H](c1ccc(OCC(O)CNC3CCN(Cc4ccccc4)CC3)cc1)CC2=O
InChIInChI=1S/C31H36N2O6/c1-37-26-15-27(35)31-28(36)17-29(39-30(31)16-26)22-7-9-25(10-8-22)38-20-24(34)18-32-23-11-13-33(14-12-23)19-21-5-3-2-4-6-21/h2-10,15-16,23-24,29,32,34-35H,11-14,17-20H2,1H3/t24?,29-/m0/s1
InChIKeyOERWPBXFLGDFDU-PEFOLFAWSA-N
MW532.64 g/mol
LogP4.10
Rot. Bonds10

About (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 171345974) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID171345974
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)O[C@H](c1ccc(OCC(O)CNC3CCN(Cc4ccccc4)CC3)cc1)CC2=O
InChIInChI=1S/C31H36N2O6/c1-37-26-15-27(35)31-28(36)17-29(39-30(31)16-26)22-7-9-25(10-8-22)38-20-24(34)18-32-23-11-13-33(14-12-23)19-21-5-3-2-4-6-21/h2-10,15-16,23-24,29,32,34-35H,11-14,17-20H2,1H3/t24?,29-/m0/s1
InChIKeyOERWPBXFLGDFDU-PEFOLFAWSA-N
XLogP4.10
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998
1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-phenoxypropan-2-ol
CID 141051697
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 22265091
(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 138517951
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788463
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
(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
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one (CID 171345974) is (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1)O[C@H](c1ccc(OCC(O)CNC3CCN(Cc4ccccc4)CC3)cc1)CC2=O.
What is the InChIKey of (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is OERWPBXFLGDFDU-PEFOLFAWSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-37-26-15-27(35)31-28(36)17-29(39-30(31)16-26)22-7-9-25(10-8-22)38-20-24(34)18-32-23-11-13-33(14-12-23)19-21-5-3-2-4-6-21/h2-10,15-16,23-24,29,32,34-35H,11-14,17-20H2,1H3/t24?,29-/m0/s1.
What are the key properties of (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 532.64 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 171345974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).