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

C28H33N3O2S — CID 144711810

IUPACformamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC1c2ccccc2CCN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21-27-5-3-2-4-25(27)14-15-28(21)20-22-6-8-23(9-7-22)24-10-12-26(13-11-24)31-29-16-18-30-19-17-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeySGRWYQJTFBRWGQ-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.91
Rot. Bonds5

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

formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine (PubChem CID 144711810) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine.

Molecular Properties

Compound Nameformamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
PubChem CID144711810
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Nameformamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC1c2ccccc2CCN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21-27-5-3-2-4-25(27)14-15-28(21)20-22-6-8-23(9-7-22)24-10-12-26(13-11-24)31-29-16-18-30-19-17-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeySGRWYQJTFBRWGQ-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 formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The IUPAC name of formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine (CID 144711810) is formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine.
What is the SMILES notation for formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The canonical SMILES for formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine is CC1c2ccccc2CCN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O.
What is the InChIKey of formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The InChIKey is SGRWYQJTFBRWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS.CH3NO/c1-21-27-5-3-2-4-25(27)14-15-28(21)20-22-6-8-23(9-7-22)24-10-12-26(13-11-24)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 formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine 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 formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine is sourced from PubChem (CID 144711810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).