(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol

C37H45NO8 — CID 52945901

IUPAC(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol
SMILESCOc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
InChIInChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
InChIKeyQYBJMSXQFYUZHD-ZLWKXDTISA-N
MW631.77 g/mol
LogP4.85
Rot. Bonds17

About (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol

(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol (PubChem CID 52945901) has the molecular formula C37H45NO8 and a molecular weight of 631.77 g/mol. Its IUPAC name is (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol
PubChem CID52945901
Molecular FormulaC37H45NO8
Molecular Weight631.77 g/mol
Exact Mass631.31
IUPAC Name(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol
SMILESCOc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
InChIInChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
InChIKeyQYBJMSXQFYUZHD-ZLWKXDTISA-N
XLogP4.85
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol 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)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol?
The IUPAC name of (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol (CID 52945901) is (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol.
What is the SMILES notation for (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol?
The canonical SMILES for (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol is COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1.
What is the InChIKey of (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol?
The InChIKey is QYBJMSXQFYUZHD-ZLWKXDTISA-N. The full InChI is InChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1.
What are the key properties of (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol?
(2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol has a molecular weight of 631.77 g/mol, XLogP of 4.85, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S,4R,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropane-1,2-diol is sourced from PubChem (CID 52945901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).