N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C28H34Cl2N2O3 — CID 18662199

IUPACN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(OC)C1
InChIInChI=1S/C28H34Cl2N2O3/c1-4-13-32-14-12-27(21-6-5-7-23(33)17-21)18-22(10-11-28(27,19-32)35-3)31(2)26(34)16-20-8-9-24(29)25(30)15-20/h4-9,15,17,22,33H,1,10-14,16,18-19H2,2-3H3/t22-,27-,28-/m0/s1
InChIKeyYOHHLTBCIVTJCY-FAQZDJIUSA-N
MW517.50 g/mol
LogP5.47
Rot. Bonds7

About N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 18662199) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID18662199
Molecular FormulaC28H34Cl2N2O3
Molecular Weight517.50 g/mol
Exact Mass516.19
IUPAC NameN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(OC)C1
InChIInChI=1S/C28H34Cl2N2O3/c1-4-13-32-14-12-27(21-6-5-7-23(33)17-21)18-22(10-11-28(27,19-32)35-3)31(2)26(34)16-20-8-9-24(29)25(30)15-20/h4-9,15,17,22,33H,1,10-14,16,18-19H2,2-3H3/t22-,27-,28-/m0/s1
InChIKeyYOHHLTBCIVTJCY-FAQZDJIUSA-N
XLogP5.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 18662199) is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(OC)C1.
What is the InChIKey of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is YOHHLTBCIVTJCY-FAQZDJIUSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3/c1-4-13-32-14-12-27(21-6-5-7-23(33)17-21)18-22(10-11-28(27,19-32)35-3)31(2)26(34)16-20-8-9-24(29)25(30)15-20/h4-9,15,17,22,33H,1,10-14,16,18-19H2,2-3H3/t22-,27-,28-/m0/s1.
What are the key properties of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 517.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 18662199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).