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

C27H31N3O2S — CID 144711721

IUPAC4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide
SMILESNC=O.c1cc(CN2CCc3ccccc3C2)cc(-c2ccc(SN3CCOCC3)cc2)c1
InChIInChI=1S/C26H28N2OS.CH3NO/c1-2-6-25-20-27(13-12-22(25)5-1)19-21-4-3-7-24(18-21)23-8-10-26(11-9-23)30-28-14-16-29-17-15-28;2-1-3/h1-11,18H,12-17,19-20H2;1H,(H2,2,3)
InChIKeyDNIYVNFWZUTGPG-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.35
Rot. Bonds5

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

4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide (PubChem CID 144711721) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide.

Molecular Properties

Compound Name4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide
PubChem CID144711721
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide
SMILESNC=O.c1cc(CN2CCc3ccccc3C2)cc(-c2ccc(SN3CCOCC3)cc2)c1
InChIInChI=1S/C26H28N2OS.CH3NO/c1-2-6-25-20-27(13-12-22(25)5-1)19-21-4-3-7-24(18-21)23-8-10-26(11-9-23)30-28-14-16-29-17-15-28;2-1-3/h1-11,18H,12-17,19-20H2;1H,(H2,2,3)
InChIKeyDNIYVNFWZUTGPG-UHFFFAOYSA-N
XLogP4.35
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.35
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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Related Compounds

4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]morpholine
CID 59826200
4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]methyl]morpholine
CID 89232222
(3R)-2-[(4-Methylphenyl)sulphonyl]-3-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinoline
CID 117830903
N-hydroxyformamide;2-(4-phenylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 141867046
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499
1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
CID 144711513
Ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 144711535
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
CID 144711538
Ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711647
formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711747
formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
CID 144711762
4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
CID 144711764

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide?
The IUPAC name of 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide (CID 144711721) is 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide.
What is the SMILES notation for 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide?
The canonical SMILES for 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide is NC=O.c1cc(CN2CCc3ccccc3C2)cc(-c2ccc(SN3CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide?
The InChIKey is DNIYVNFWZUTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS.CH3NO/c1-2-6-25-20-27(13-12-22(25)5-1)19-21-4-3-7-24(18-21)23-8-10-26(11-9-23)30-28-14-16-29-17-15-28;2-1-3/h1-11,18H,12-17,19-20H2;1H,(H2,2,3).
What are the key properties of 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide?
4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide has a molecular weight of 461.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide is sourced from PubChem (CID 144711721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).