[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

C23H34N2O5 — CID 23818465

IUPAC[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(OC)cc2)[C@H]1CCCO
InChIInChI=1S/C23H34N2O5/c1-4-29-23-19(6-5-15-26)20(17-7-9-18(28-3)10-8-17)16-21(30-23)22(27)25-13-11-24(2)12-14-25/h7-10,16,19-20,23,26H,4-6,11-15H2,1-3H3/t19-,20-,23-/m1/s1
InChIKeyUVKZSHKDPPXROV-TXTKFYIRSA-N
MW418.53 g/mol
LogP2.22
Rot. Bonds8

About [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23818465) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23818465
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(OC)cc2)[C@H]1CCCO
InChIInChI=1S/C23H34N2O5/c1-4-29-23-19(6-5-15-26)20(17-7-9-18(28-3)10-8-17)16-21(30-23)22(27)25-13-11-24(2)12-14-25/h7-10,16,19-20,23,26H,4-6,11-15H2,1-3H3/t19-,20-,23-/m1/s1
InChIKeyUVKZSHKDPPXROV-TXTKFYIRSA-N
XLogP2.22
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 23818465) is [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(OC)cc2)[C@H]1CCCO.
What is the InChIKey of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UVKZSHKDPPXROV-TXTKFYIRSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-4-29-23-19(6-5-15-26)20(17-7-9-18(28-3)10-8-17)16-21(30-23)22(27)25-13-11-24(2)12-14-25/h7-10,16,19-20,23,26H,4-6,11-15H2,1-3H3/t19-,20-,23-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 418.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23818465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).