4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide

C28H33N3O2S — CID 144711538

IUPAC4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
SMILESCNC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCOCC4)cc3)cc1)C2
InChIInChI=1S/C26H28N2OS.C2H5NO/c1-2-4-25-20-27(14-13-22(25)3-1)19-21-5-7-23(8-6-21)24-9-11-26(12-10-24)30-28-15-17-29-18-16-28;1-3-2-4/h1-12H,13-20H2;2H,1H3,(H,3,4)
InChIKeyZPHGDKQBXGGGLL-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.61
Rot. Bonds6

About 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide

4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide (PubChem CID 144711538) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide.

Molecular Properties

Compound Name4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
PubChem CID144711538
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
SMILESCNC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCOCC4)cc3)cc1)C2
InChIInChI=1S/C26H28N2OS.C2H5NO/c1-2-4-25-20-27(14-13-22(25)3-1)19-21-5-7-23(8-6-21)24-9-11-26(12-10-24)30-28-15-17-29-18-16-28;1-3-2-4/h1-12H,13-20H2;2H,1H3,(H,3,4)
InChIKeyZPHGDKQBXGGGLL-UHFFFAOYSA-N
XLogP4.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.61
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide?
The IUPAC name of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide (CID 144711538) is 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide.
What is the SMILES notation for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide?
The canonical SMILES for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide is CNC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCOCC4)cc3)cc1)C2.
What is the InChIKey of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide?
The InChIKey is ZPHGDKQBXGGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS.C2H5NO/c1-2-4-25-20-27(14-13-22(25)3-1)19-21-5-7-23(8-6-21)24-9-11-26(12-10-24)30-28-15-17-29-18-16-28;1-3-2-4/h1-12H,13-20H2;2H,1H3,(H,3,4).
What are the key properties of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide?
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide has a molecular weight of 475.66 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide is sourced from PubChem (CID 144711538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).