N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide

C28H30N2O5S — CID 3318101

IUPACN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CSc1ccc(Oc3ccccc3)cc1)NC(C)=O)CC2
InChIInChI=1S/C28H30N2O5S/c1-19(31)29-25(18-36-24-11-9-23(10-12-24)35-22-7-5-4-6-8-22)28(32)30-14-13-20-15-26(33-2)27(34-3)16-21(20)17-30/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31)
InChIKeyBLDFRIPAXWXIJS-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.68
Rot. Bonds9

About N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide (PubChem CID 3318101) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
PubChem CID3318101
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC NameN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CSc1ccc(Oc3ccccc3)cc1)NC(C)=O)CC2
InChIInChI=1S/C28H30N2O5S/c1-19(31)29-25(18-36-24-11-9-23(10-12-24)35-22-7-5-4-6-8-22)28(32)30-14-13-20-15-26(33-2)27(34-3)16-21(20)17-30/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31)
InChIKeyBLDFRIPAXWXIJS-UHFFFAOYSA-N
XLogP4.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
2-acetamido-N-cyclopentyl-3-(4-phenoxyphenyl)sulfanylpropanamide
CID 3275959
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3343799
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
CID 87975131
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 112772756
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide (CID 3318101) is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide is COc1cc2c(cc1OC)CN(C(=O)C(CSc1ccc(Oc3ccccc3)cc1)NC(C)=O)CC2.
What is the InChIKey of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide?
The InChIKey is BLDFRIPAXWXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-19(31)29-25(18-36-24-11-9-23(10-12-24)35-22-7-5-4-6-8-22)28(32)30-14-13-20-15-26(33-2)27(34-3)16-21(20)17-30/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31).
What are the key properties of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide?
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide has a molecular weight of 506.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 3318101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).