4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen

C27H33N3O4S — CID 144711652

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
SMILESO=C(Nc1ccc(S(O)(O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.[H][H]
InChIInChI=1S/C27H31N3O4S.H2/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29;/h1-12,32-33H,13-20H2,(H,28,31);1H
InChIKeyNYCHCCHBLJIQCC-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.10
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen (PubChem CID 144711652) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
PubChem CID144711652
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
SMILESO=C(Nc1ccc(S(O)(O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.[H][H]
InChIInChI=1S/C27H31N3O4S.H2/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29;/h1-12,32-33H,13-20H2,(H,28,31);1H
InChIKeyNYCHCCHBLJIQCC-UHFFFAOYSA-N
XLogP5.10
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
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
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
CID 123711172
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide
CID 126320858
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(difluoromethylsulfonyl)-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 78829467
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 118781776
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-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen (CID 144711652) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen is O=C(Nc1ccc(S(O)(O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.[H][H].
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen?
The InChIKey is NYCHCCHBLJIQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S.H2/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29;/h1-12,32-33H,13-20H2,(H,28,31);1H.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen has a molecular weight of 495.65 g/mol, XLogP of 5.10, 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-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 144711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).