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

C24H26N2O7 — CID 125122125

IUPAC(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2cccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C24H26N2O7/c1-14-10-18(27)21(24(29)33-14)17(11-20(28)26-13-15-6-5-9-25-12-15)16-7-8-19(30-2)23(32-4)22(16)31-3/h5-10,12,17,27H,11,13H2,1-4H3,(H,26,28)/t17-/m0/s1
InChIKeyDPYLONJRQLXYRF-KRWDZBQOSA-N
MW454.48 g/mol
LogP2.91
Rot. Bonds9

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

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125122125) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125122125
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2cccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C24H26N2O7/c1-14-10-18(27)21(24(29)33-14)17(11-20(28)26-13-15-6-5-9-25-12-15)16-7-8-19(30-2)23(32-4)22(16)31-3/h5-10,12,17,27H,11,13H2,1-4H3,(H,26,28)/t17-/m0/s1
InChIKeyDPYLONJRQLXYRF-KRWDZBQOSA-N
XLogP2.91
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(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-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122432
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 45194858
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
N-(3-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973470

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide (CID 125122125) is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)NCc2cccnc2)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-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is DPYLONJRQLXYRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-14-10-18(27)21(24(29)33-14)17(11-20(28)26-13-15-6-5-9-25-12-15)16-7-8-19(30-2)23(32-4)22(16)31-3/h5-10,12,17,27H,11,13H2,1-4H3,(H,26,28)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 454.48 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 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-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125122125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).