4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide

C29H35N3O4S — CID 144711689

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
SMILESCC1CN(S(O)(O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC(C)O1
InChIInChI=1S/C29H35N3O4S/c1-21-17-32(18-22(2)36-21)37(34,35)28-13-11-27(12-14-28)30-29(33)25-9-7-23(8-10-25)19-31-16-15-24-5-3-4-6-26(24)20-31/h3-14,21-22,34-35H,15-20H2,1-2H3,(H,30,33)
InChIKeyYMUKMXMQRIIODB-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.63
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide (PubChem CID 144711689) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
PubChem CID144711689
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
SMILESCC1CN(S(O)(O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC(C)O1
InChIInChI=1S/C29H35N3O4S/c1-21-17-32(18-22(2)36-21)37(34,35)28-13-11-27(12-14-28)30-29(33)25-9-7-23(8-10-25)19-31-16-15-24-5-3-4-6-26(24)20-31/h3-14,21-22,34-35H,15-20H2,1-2H3,(H,30,33)
InChIKeyYMUKMXMQRIIODB-UHFFFAOYSA-N
XLogP5.63
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 167765653
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
N-[4-(diethylsulfamoyl)phenyl]-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55624076
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 43880555
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
N-[4-(cyclopropylcarbamoyl)phenyl]-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 46404639
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide (CID 144711689) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide is CC1CN(S(O)(O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC(C)O1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide?
The InChIKey is YMUKMXMQRIIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21-17-32(18-22(2)36-21)37(34,35)28-13-11-27(12-14-28)30-29(33)25-9-7-23(8-10-25)19-31-16-15-24-5-3-4-6-26(24)20-31/h3-14,21-22,34-35H,15-20H2,1-2H3,(H,30,33).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide has a molecular weight of 521.68 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide is sourced from PubChem (CID 144711689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).