3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C27H28N2O4S — CID 2348496

IUPAC3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C27H28N2O4S/c1-2-33-23-13-15-24(16-14-23)34(31,32)29-19-22-10-4-3-9-21(22)18-26(29)27(30)28-17-7-11-20-8-5-6-12-25(20)28/h3-6,8-10,12-16,26H,2,7,11,17-19H2,1H3/t26-/m1/s1
InChIKeyHLOHZAJGNFDMRB-AREMUKBSSA-N
MW476.60 g/mol
LogP4.18
Rot. Bonds5

About 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 2348496) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID2348496
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C27H28N2O4S/c1-2-33-23-13-15-24(16-14-23)34(31,32)29-19-22-10-4-3-9-21(22)18-26(29)27(30)28-17-7-11-20-8-5-6-12-25(20)28/h3-6,8-10,12-16,26H,2,7,11,17-19H2,1H3/t26-/m1/s1
InChIKeyHLOHZAJGNFDMRB-AREMUKBSSA-N
XLogP4.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 47005189
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3299420
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 31288933
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
3,4-dihydro-2H-quinolin-1-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 17497860
(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2348475
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92730226
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 2348496) is 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is HLOHZAJGNFDMRB-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-2-33-23-13-15-24(16-14-23)34(31,32)29-19-22-10-4-3-9-21(22)18-26(29)27(30)28-17-7-11-20-8-5-6-12-25(20)28/h3-6,8-10,12-16,26H,2,7,11,17-19H2,1H3/t26-/m1/s1.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 476.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 2348496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).