N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide

C28H30N2O7S — CID 10744964

IUPACN-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
SMILESCOc1c(NC(C)=O)ccc2c1[C@@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2=O
InChIInChI=1S/C28H30N2O7S/c1-18-10-12-21(13-11-18)38(33,34)30-24(17-37-16-20-8-6-5-7-9-20)25-22(26(32)28(30)36-4)14-15-23(27(25)35-3)29-19(2)31/h5-15,24,28H,16-17H2,1-4H3,(H,29,31)/t24-,28+/m1/s1
InChIKeyVVBRIHWAPMXYLD-YWEHKCAJSA-N
MW538.62 g/mol
LogP4.08
Rot. Bonds9

About N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide

N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide (PubChem CID 10744964) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
PubChem CID10744964
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC NameN-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
SMILESCOc1c(NC(C)=O)ccc2c1[C@@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2=O
InChIInChI=1S/C28H30N2O7S/c1-18-10-12-21(13-11-18)38(33,34)30-24(17-37-16-20-8-6-5-7-9-20)25-22(26(32)28(30)36-4)14-15-23(27(25)35-3)29-19(2)31/h5-15,24,28H,16-17H2,1-4H3,(H,29,31)/t24-,28+/m1/s1
InChIKeyVVBRIHWAPMXYLD-YWEHKCAJSA-N
XLogP4.08
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961
4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide?
The IUPAC name of N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide (CID 10744964) is N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide is COc1c(NC(C)=O)ccc2c1[C@@H](COCc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)[C@@H](OC)C2=O.
What is the InChIKey of N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide?
The InChIKey is VVBRIHWAPMXYLD-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-18-10-12-21(13-11-18)38(33,34)30-24(17-37-16-20-8-6-5-7-9-20)25-22(26(32)28(30)36-4)14-15-23(27(25)35-3)29-19(2)31/h5-15,24,28H,16-17H2,1-4H3,(H,29,31)/t24-,28+/m1/s1.
What are the key properties of N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide?
N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide has a molecular weight of 538.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide is sourced from PubChem (CID 10744964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).