4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide

C28H33N3O2S — CID 144711764

IUPAC4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
SMILESCC(c1ccc(-c2ccc(SN3CCOCC3)cc2)cc1)N1CCc2ccccc2C1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21(28-15-14-23-4-2-3-5-26(23)20-28)22-6-8-24(9-7-22)25-10-12-27(13-11-25)31-29-16-18-30-19-17-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeyQPOOPPRFXOIWMK-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.91
Rot. Bonds5

About 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide

4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide (PubChem CID 144711764) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide.

Molecular Properties

Compound Name4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
PubChem CID144711764
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
SMILESCC(c1ccc(-c2ccc(SN3CCOCC3)cc2)cc1)N1CCc2ccccc2C1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21(28-15-14-23-4-2-3-5-26(23)20-28)22-6-8-24(9-7-22)25-10-12-27(13-11-25)31-29-16-18-30-19-17-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeyQPOOPPRFXOIWMK-UHFFFAOYSA-N
XLogP4.91
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide?
The IUPAC name of 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide (CID 144711764) is 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide.
What is the SMILES notation for 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide?
The canonical SMILES for 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide is CC(c1ccc(-c2ccc(SN3CCOCC3)cc2)cc1)N1CCc2ccccc2C1.NC=O.
What is the InChIKey of 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide?
The InChIKey is QPOOPPRFXOIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS.CH3NO/c1-21(28-15-14-23-4-2-3-5-26(23)20-28)22-6-8-24(9-7-22)25-10-12-27(13-11-25)31-29-16-18-30-19-17-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3).
What are the key properties of 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide?
4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide has a molecular weight of 475.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide is sourced from PubChem (CID 144711764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).