N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

C25H31Cl2N2O3+ — CID 67668434

IUPACN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC[N+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(O)C1
InChIInChI=1S/C25H30Cl2N2O3/c1-29(2)11-10-24(18-4-3-5-20(30)14-18)15-19(8-9-25(24,32)16-29)28-23(31)13-17-6-7-21(26)22(27)12-17/h3-7,12,14,19,32H,8-11,13,15-16H2,1-2H3,(H-,28,30,31)/p+1/t19-,24-,25-/m0/s1
InChIKeyRVWBOUSJKRRXOF-LQGLAIQGSA-O
MW478.44 g/mol
LogP4.06
Rot. Bonds4

About N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 67668434) has the molecular formula C25H31Cl2N2O3+ and a molecular weight of 478.44 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID67668434
Molecular FormulaC25H31Cl2N2O3+
Molecular Weight478.44 g/mol
Exact Mass477.17
IUPAC NameN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC[N+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(O)C1
InChIInChI=1S/C25H30Cl2N2O3/c1-29(2)11-10-24(18-4-3-5-20(30)14-18)15-19(8-9-25(24,32)16-29)28-23(31)13-17-6-7-21(26)22(27)12-17/h3-7,12,14,19,32H,8-11,13,15-16H2,1-2H3,(H-,28,30,31)/p+1/t19-,24-,25-/m0/s1
InChIKeyRVWBOUSJKRRXOF-LQGLAIQGSA-O
XLogP4.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70338252
[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67669821
N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336600
[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67668619
N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67670586
N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67668524
N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340197
N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67668223
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339440
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340620
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67669980

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 67668434) is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is C[N+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(O)C1.
What is the InChIKey of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is RVWBOUSJKRRXOF-LQGLAIQGSA-O. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-29(2)11-10-24(18-4-3-5-20(30)14-18)15-19(8-9-25(24,32)16-29)28-23(31)13-17-6-7-21(26)22(27)12-17/h3-7,12,14,19,32H,8-11,13,15-16H2,1-2H3,(H-,28,30,31)/p+1/t19-,24-,25-/m0/s1.
What are the key properties of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 478.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 67668434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).