(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide

C23H27N3O7 — CID 125122412

IUPAC(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-13-9-17(27)20(23(29)33-13)16(10-19(28)25-8-7-14-11-24-12-26-14)15-5-6-18(30-2)22(32-4)21(15)31-3/h5-6,9,11-12,16,27H,7-8,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyJFKIMICFLOFHNV-MRXNPFEDSA-N
MW457.48 g/mol
LogP2.28
Rot. Bonds10

About (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide

(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125122412) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125122412
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-13-9-17(27)20(23(29)33-13)16(10-19(28)25-8-7-14-11-24-12-26-14)15-5-6-18(30-2)22(32-4)21(15)31-3/h5-6,9,11-12,16,27H,7-8,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyJFKIMICFLOFHNV-MRXNPFEDSA-N
XLogP2.28
TPSA135.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
(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
3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973698
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
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-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
(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
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 91973663
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (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) is (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is JFKIMICFLOFHNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-13-9-17(27)20(23(29)33-13)16(10-19(28)25-8-7-14-11-24-12-26-14)15-5-6-18(30-2)22(32-4)21(15)31-3/h5-6,9,11-12,16,27H,7-8,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1.
What are the key properties of (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide?
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 457.48 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125122412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).