(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

C27H38N2O7 — CID 125123337

IUPAC(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C27H38N2O7/c1-15-11-19(30)22(25(32)36-15)18(17-9-10-20(33-6)24(35-8)23(17)34-7)12-21(31)28-16-13-26(2,3)29-27(4,5)14-16/h9-11,16,18,29-30H,12-14H2,1-8H3,(H,28,31)/t18-/m0/s1
InChIKeyZASBTVOORQPVKX-SFHVURJKSA-N
MW502.61 g/mol
LogP3.63
Rot. Bonds8

About (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125123337) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125123337
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C27H38N2O7/c1-15-11-19(30)22(25(32)36-15)18(17-9-10-20(33-6)24(35-8)23(17)34-7)12-21(31)28-16-13-26(2,3)29-27(4,5)14-16/h9-11,16,18,29-30H,12-14H2,1-8H3,(H,28,31)/t18-/m0/s1
InChIKeyZASBTVOORQPVKX-SFHVURJKSA-N
XLogP3.63
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123924
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122432
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8885722

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (CID 125123337) is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is ZASBTVOORQPVKX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-15-11-19(30)22(25(32)36-15)18(17-9-10-20(33-6)24(35-8)23(17)34-7)12-21(31)28-16-13-26(2,3)29-27(4,5)14-16/h9-11,16,18,29-30H,12-14H2,1-8H3,(H,28,31)/t18-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 502.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125123337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).