N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

C26H44N4O3S — CID 143632261

IUPACN-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC3CN(CCN(C)C)CCC3C2)c(C)c1
InChIInChI=1S/C26H44N4O3S/c1-19-15-24(33-6)16-20(2)26(19)34(32)29(5)11-10-25(31)27-23-8-7-22-18-30(14-13-28(3)4)12-9-21(22)17-23/h15-16,21-23H,7-14,17-18H2,1-6H3,(H,27,31)
InChIKeyMCWCMUSNQWGHKP-UHFFFAOYSA-N
MW492.73 g/mol
LogP2.82
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (PubChem CID 143632261) has the molecular formula C26H44N4O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
PubChem CID143632261
Molecular FormulaC26H44N4O3S
Molecular Weight492.73 g/mol
Exact Mass492.31
IUPAC NameN-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC3CN(CCN(C)C)CCC3C2)c(C)c1
InChIInChI=1S/C26H44N4O3S/c1-19-15-24(33-6)16-20(2)26(19)34(32)29(5)11-10-25(31)27-23-8-7-22-18-30(14-13-28(3)4)12-9-21(22)17-23/h15-16,21-23H,7-14,17-18H2,1-6H3,(H,27,31)
InChIKeyMCWCMUSNQWGHKP-UHFFFAOYSA-N
XLogP2.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide with MolForge

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Related Compounds

3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide
CID 143632265
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632185
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-[1-[2-chloro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632175
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632317
N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632337
N-[2-[2-[(3aR,6aS)-2-[(1-methylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfinamide
CID 143749610
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (CID 143632261) is N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC3CN(CCN(C)C)CCC3C2)c(C)c1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The InChIKey is MCWCMUSNQWGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O3S/c1-19-15-24(33-6)16-20(2)26(19)34(32)29(5)11-10-25(31)27-23-8-7-22-18-30(14-13-28(3)4)12-9-21(22)17-23/h15-16,21-23H,7-14,17-18H2,1-6H3,(H,27,31).
What are the key properties of N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide has a molecular weight of 492.73 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is sourced from PubChem (CID 143632261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).