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

C21H30N2O5S — CID 9296611

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O5S/c1-27-19-7-6-17(14-20(19)29(25,26)23-10-12-28-13-11-23)21(24)22-9-8-16-4-2-3-5-18(16)15-22/h6-7,14,16,18H,2-5,8-13,15H2,1H3/t16-,18+/m1/s1
InChIKeyCHRSKSZMUDYCRX-AEFFLSMTSA-N
MW422.55 g/mol
LogP2.37
Rot. Bonds4

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 9296611) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID9296611
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O5S/c1-27-19-7-6-17(14-20(19)29(25,26)23-10-12-28-13-11-23)21(24)22-9-8-16-4-2-3-5-18(16)15-22/h6-7,14,16,18H,2-5,8-13,15H2,1H3/t16-,18+/m1/s1
InChIKeyCHRSKSZMUDYCRX-AEFFLSMTSA-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,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
[1-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55949051
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
CID 119631968
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608437
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 119594892
N-(2-tert-butylcyclohexyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 55582575
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 55654809
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26003172
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 17474274

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone (CID 9296611) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone is COc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is CHRSKSZMUDYCRX-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-27-19-7-6-17(14-20(19)29(25,26)23-10-12-28-13-11-23)21(24)22-9-8-16-4-2-3-5-18(16)15-22/h6-7,14,16,18H,2-5,8-13,15H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-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,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 9296611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).