(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine

C36H43NO7 — CID 134372243

IUPAC(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
SMILESCOCO[C@@H]1CNCC(OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C36H43NO7/c1-38-25-44-35-22-37-21-34(43-23-26-19-28-9-4-6-11-31(28)33(20-26)40-3)36(35)27-13-15-30(16-14-27)42-18-8-17-41-24-29-10-5-7-12-32(29)39-2/h4-7,9-16,19-20,34-37H,8,17-18,21-25H2,1-3H3/t34?,35-,36-/m1/s1
InChIKeyPXXXJPXDEIYISB-CPHKJRAMSA-N
MW601.74 g/mol
LogP6.10
Rot. Bonds16

About (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine

(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine (PubChem CID 134372243) has the molecular formula C36H43NO7 and a molecular weight of 601.74 g/mol. Its IUPAC name is (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine.

Molecular Properties

Compound Name(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
PubChem CID134372243
Molecular FormulaC36H43NO7
Molecular Weight601.74 g/mol
Exact Mass601.30
IUPAC Name(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
SMILESCOCO[C@@H]1CNCC(OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C36H43NO7/c1-38-25-44-35-22-37-21-34(43-23-26-19-28-9-4-6-11-31(28)33(20-26)40-3)36(35)27-13-15-30(16-14-27)42-18-8-17-41-24-29-10-5-7-12-32(29)39-2/h4-7,9-16,19-20,34-37H,8,17-18,21-25H2,1-3H3/t34?,35-,36-/m1/s1
InChIKeyPXXXJPXDEIYISB-CPHKJRAMSA-N
XLogP6.10
TPSA76.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine?
The IUPAC name of (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine (CID 134372243) is (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine.
What is the SMILES notation for (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine?
The canonical SMILES for (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine is COCO[C@@H]1CNCC(OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine?
The InChIKey is PXXXJPXDEIYISB-CPHKJRAMSA-N. The full InChI is InChI=1S/C36H43NO7/c1-38-25-44-35-22-37-21-34(43-23-26-19-28-9-4-6-11-31(28)33(20-26)40-3)36(35)27-13-15-30(16-14-27)42-18-8-17-41-24-29-10-5-7-12-32(29)39-2/h4-7,9-16,19-20,34-37H,8,17-18,21-25H2,1-3H3/t34?,35-,36-/m1/s1.
What are the key properties of (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine?
(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine has a molecular weight of 601.74 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine is sourced from PubChem (CID 134372243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).