N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C28H38N2O3S — CID 143176799

IUPACN-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCOC(CN1CCC2CCCCC2C1)C(CSc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C28H38N2O3S/c1-20-24(13-8-14-26(20)31)28(32)29-25(19-34-23-11-4-3-5-12-23)27(33-2)18-30-16-15-21-9-6-7-10-22(21)17-30/h3-5,8,11-14,21-22,25,27,31H,6-7,9-10,15-19H2,1-2H3,(H,29,32)
InChIKeyYQNBGXNTTWHSOE-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.12
Rot. Bonds9

About N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 143176799) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
PubChem CID143176799
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCOC(CN1CCC2CCCCC2C1)C(CSc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C28H38N2O3S/c1-20-24(13-8-14-26(20)31)28(32)29-25(19-34-23-11-4-3-5-12-23)27(33-2)18-30-16-15-21-9-6-7-10-22(21)17-30/h3-5,8,11-14,21-22,25,27,31H,6-7,9-10,15-19H2,1-2H3,(H,29,32)
InChIKeyYQNBGXNTTWHSOE-UHFFFAOYSA-N
XLogP5.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 143176799) is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide is COC(CN1CCC2CCCCC2C1)C(CSc1ccccc1)NC(=O)c1cccc(O)c1C.
What is the InChIKey of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The InChIKey is YQNBGXNTTWHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-20-24(13-8-14-26(20)31)28(32)29-25(19-34-23-11-4-3-5-12-23)27(33-2)18-30-16-15-21-9-6-7-10-22(21)17-30/h3-5,8,11-14,21-22,25,27,31H,6-7,9-10,15-19H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 482.69 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 143176799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).