[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone

C21H30N2O5S — CID 9489943

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30N2O5S/c1-27-20-7-6-18(29(25,26)23-10-12-28-13-11-23)14-19(20)21(24)22-9-8-16-4-2-3-5-17(16)15-22/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-/m1/s1
InChIKeyDFZDUAWXKRPBCT-IAGOWNOFSA-N
MW422.55 g/mol
LogP2.37
Rot. Bonds4

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 9489943) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID9489943
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30N2O5S/c1-27-20-7-6-18(29(25,26)23-10-12-28-13-11-23)14-19(20)21(24)22-9-8-16-4-2-3-5-17(16)15-22/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-/m1/s1
InChIKeyDFZDUAWXKRPBCT-IAGOWNOFSA-N
XLogP2.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119410371
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
CID 9296611
[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 100693385
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022439
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022438
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
N-cyclopentyl-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55588122

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone (CID 9489943) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone is COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is DFZDUAWXKRPBCT-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-27-20-7-6-18(29(25,26)23-10-12-28-13-11-23)14-19(20)21(24)22-9-8-16-4-2-3-5-17(16)15-22/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 422.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 9489943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).