3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid

C27H38N2O10 — CID 162306157

IUPAC3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(CC2CC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C23H32N2O4.C4H6O6/c1-27-22-16-18(5-7-23(26)25-12-14-28-15-13-25)4-6-21(22)29-20-8-10-24(11-9-20)17-19-2-3-19;5-1(3(7)8)2(6)4(9)10/h4-7,16,19-20H,2-3,8-15,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyXUQCDRVFHYYKQR-LREBCSMRSA-N
MW550.61 g/mol
LogP0.70
Rot. Bonds10

About 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid

3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 162306157) has the molecular formula C27H38N2O10 and a molecular weight of 550.61 g/mol. Its IUPAC name is 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID162306157
Molecular FormulaC27H38N2O10
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(CC2CC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C23H32N2O4.C4H6O6/c1-27-22-16-18(5-7-23(26)25-12-14-28-15-13-25)4-6-21(22)29-20-8-10-24(11-9-20)17-19-2-3-19;5-1(3(7)8)2(6)4(9)10/h4-7,16,19-20H,2-3,8-15,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyXUQCDRVFHYYKQR-LREBCSMRSA-N
XLogP0.70
TPSA166.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid 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

(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 162340142
3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 118276091
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 162306157) is 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid is COc1cc(C=CC(=O)N2CCOCC2)ccc1OC1CCN(CC2CC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is XUQCDRVFHYYKQR-LREBCSMRSA-N. The full InChI is InChI=1S/C23H32N2O4.C4H6O6/c1-27-22-16-18(5-7-23(26)25-12-14-28-15-13-25)4-6-21(22)29-20-8-10-24(11-9-20)17-19-2-3-19;5-1(3(7)8)2(6)4(9)10/h4-7,16,19-20H,2-3,8-15,17H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 550.61 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162306157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).