(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol

C34H45NO8 — CID 69102029

IUPAC(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
SMILESCOCCCOc1cc(CO[C@H]2CNC[C@@H](O)[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC
InChIInChI=1S/C34H45NO8/c1-37-16-6-19-42-32-20-25(10-15-31(32)39-3)23-43-33-22-35-21-29(36)34(33)26-11-13-28(14-12-26)41-18-7-17-40-24-27-8-4-5-9-30(27)38-2/h4-5,8-15,20,29,33-36H,6-7,16-19,21-24H2,1-3H3/t29-,33+,34+/m1/s1
InChIKeySNEQGYYXMQHUAA-FNTODRPOSA-N
MW595.73 g/mol
LogP4.74
Rot. Bonds18

About (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol

(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol (PubChem CID 69102029) has the molecular formula C34H45NO8 and a molecular weight of 595.73 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
PubChem CID69102029
Molecular FormulaC34H45NO8
Molecular Weight595.73 g/mol
Exact Mass595.31
IUPAC Name(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
SMILESCOCCCOc1cc(CO[C@H]2CNC[C@@H](O)[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC
InChIInChI=1S/C34H45NO8/c1-37-16-6-19-42-32-20-25(10-15-31(32)39-3)23-43-33-22-35-21-29(36)34(33)26-11-13-28(14-12-26)41-18-7-17-40-24-27-8-4-5-9-30(27)38-2/h4-5,8-15,20,29,33-36H,6-7,16-19,21-24H2,1-3H3/t29-,33+,34+/m1/s1
InChIKeySNEQGYYXMQHUAA-FNTODRPOSA-N
XLogP4.74
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol?
The IUPAC name of (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol (CID 69102029) is (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol is COCCCOc1cc(CO[C@H]2CNC[C@@H](O)[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC.
What is the InChIKey of (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol?
The InChIKey is SNEQGYYXMQHUAA-FNTODRPOSA-N. The full InChI is InChI=1S/C34H45NO8/c1-37-16-6-19-42-32-20-25(10-15-31(32)39-3)23-43-33-22-35-21-29(36)34(33)26-11-13-28(14-12-26)41-18-7-17-40-24-27-8-4-5-9-30(27)38-2/h4-5,8-15,20,29,33-36H,6-7,16-19,21-24H2,1-3H3/t29-,33+,34+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol?
(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol has a molecular weight of 595.73 g/mol, XLogP of 4.74, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol is sourced from PubChem (CID 69102029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).