(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone

C23H28N2O6S — CID 41067841

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-29-18-6-8-19(9-7-18)32(27,28)25-11-4-5-20(25)23(26)24-12-10-16-13-21(30-2)22(31-3)14-17(16)15-24/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-/m0/s1
InChIKeyJICVERZEVZYOCD-FQEVSTJZSA-N
MW460.55 g/mol
LogP2.45
Rot. Bonds6

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 41067841) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID41067841
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-29-18-6-8-19(9-7-18)32(27,28)25-11-4-5-20(25)23(26)24-12-10-16-13-21(30-2)22(31-3)14-17(16)15-24/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-/m0/s1
InChIKeyJICVERZEVZYOCD-FQEVSTJZSA-N
XLogP2.45
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110343894
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 31475492
methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004013

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 41067841) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is JICVERZEVZYOCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-29-18-6-8-19(9-7-18)32(27,28)25-11-4-5-20(25)23(26)24-12-10-16-13-21(30-2)22(31-3)14-17(16)15-24/h6-9,13-14,20H,4-5,10-12,15H2,1-3H3/t20-/m0/s1.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 460.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 41067841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).