(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide

C25H27NO6 — CID 125430446

IUPAC(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCCCc2ccccc2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H27NO6/c1-16-13-21(28)24(30)25(32-16)19(18-10-11-20(27)22(14-18)31-2)15-23(29)26-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19,27,30H,6,9,12,15H2,1-2H3,(H,26,29)/t19-/m1/s1
InChIKeyMAXHIIIZXORFQC-LJQANCHMSA-N
MW437.49 g/mol
LogP3.64
Rot. Bonds9

About (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide

(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide (PubChem CID 125430446) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
PubChem CID125430446
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCCCc2ccccc2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H27NO6/c1-16-13-21(28)24(30)25(32-16)19(18-10-11-20(27)22(14-18)31-2)15-23(29)26-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19,27,30H,6,9,12,15H2,1-2H3,(H,26,29)/t19-/m1/s1
InChIKeyMAXHIIIZXORFQC-LJQANCHMSA-N
XLogP3.64
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125429322
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
CID 125430613
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125427993
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 127253255
methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
CID 125429010
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-(1-methyl-1,2,4-triazol-3-yl)-phenylmethyl]propanamide
CID 125429653
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 125428648

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide?
The IUPAC name of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide (CID 125430446) is (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide?
The canonical SMILES for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide is COc1cc([C@@H](CC(=O)NCCCc2ccccc2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide?
The InChIKey is MAXHIIIZXORFQC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16-13-21(28)24(30)25(32-16)19(18-10-11-20(27)22(14-18)31-2)15-23(29)26-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19,27,30H,6,9,12,15H2,1-2H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide?
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide has a molecular weight of 437.49 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 125430446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).