4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine

C38H40N2O3S — CID 70141800

IUPAC4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine
SMILESc1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4cccc(CSc5ccncc5)c4c3)cc2)cc1
InChIInChI=1S/C38H40N2O3S/c1-2-6-29(7-3-1)26-41-22-5-23-42-34-14-12-32(13-15-34)36-18-21-40-25-38(36)43-27-30-10-11-31-8-4-9-33(37(31)24-30)28-44-35-16-19-39-20-17-35/h1-4,6-17,19-20,24,36,38,40H,5,18,21-23,25-28H2
InChIKeyUFAZESAEVRFSPV-UHFFFAOYSA-N
MW604.82 g/mol
LogP8.18
Rot. Bonds14

About 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine

4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine (PubChem CID 70141800) has the molecular formula C38H40N2O3S and a molecular weight of 604.82 g/mol. Its IUPAC name is 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine
PubChem CID70141800
Molecular FormulaC38H40N2O3S
Molecular Weight604.82 g/mol
Exact Mass604.28
IUPAC Name4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine
SMILESc1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4cccc(CSc5ccncc5)c4c3)cc2)cc1
InChIInChI=1S/C38H40N2O3S/c1-2-6-29(7-3-1)26-41-22-5-23-42-34-14-12-32(13-15-34)36-18-21-40-25-38(36)43-27-30-10-11-31-8-4-9-33(37(31)24-30)28-44-35-16-19-39-20-17-35/h1-4,6-17,19-20,24,36,38,40H,5,18,21-23,25-28H2
InChIKeyUFAZESAEVRFSPV-UHFFFAOYSA-N
XLogP8.18
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine?
The IUPAC name of 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine (CID 70141800) is 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine.
What is the SMILES notation for 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine?
The canonical SMILES for 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine is c1ccc(COCCCOc2ccc(C3CCNCC3OCc3ccc4cccc(CSc5ccncc5)c4c3)cc2)cc1.
What is the InChIKey of 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine?
The InChIKey is UFAZESAEVRFSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3S/c1-2-6-29(7-3-1)26-41-22-5-23-42-34-14-12-32(13-15-34)36-18-21-40-25-38(36)43-27-30-10-11-31-8-4-9-33(37(31)24-30)28-44-35-16-19-39-20-17-35/h1-4,6-17,19-20,24,36,38,40H,5,18,21-23,25-28H2.
What are the key properties of 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine?
4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine has a molecular weight of 604.82 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-yl]methylsulfanyl]pyridine is sourced from PubChem (CID 70141800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).