N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C31H40Cl2N2O2 — CID 18661892

IUPACN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C31H40Cl2N2O2/c1-5-14-34-15-13-31(24-7-6-8-27(18-24)37-4)19-26(11-10-25(31)21-34)35(20-22(2)3)30(36)17-23-9-12-28(32)29(33)16-23/h5-9,12,16,18,22,25-26H,1,10-11,13-15,17,19-21H2,2-4H3/t25-,26+,31+/m1/s1
InChIKeyNQQSSXQMGCTIDL-WQQNLHNWSA-N
MW543.58 g/mol
LogP7.03
Rot. Bonds9

About N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 18661892) has the molecular formula C31H40Cl2N2O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
PubChem CID18661892
Molecular FormulaC31H40Cl2N2O2
Molecular Weight543.58 g/mol
Exact Mass542.25
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C31H40Cl2N2O2/c1-5-14-34-15-13-31(24-7-6-8-27(18-24)37-4)19-26(11-10-25(31)21-34)35(20-22(2)3)30(36)17-23-9-12-28(32)29(33)16-23/h5-9,12,16,18,22,25-26H,1,10-11,13-15,17,19-21H2,2-4H3/t25-,26+,31+/m1/s1
InChIKeyNQQSSXQMGCTIDL-WQQNLHNWSA-N
XLogP7.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 18661892) is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The InChIKey is NQQSSXQMGCTIDL-WQQNLHNWSA-N. The full InChI is InChI=1S/C31H40Cl2N2O2/c1-5-14-34-15-13-31(24-7-6-8-27(18-24)37-4)19-26(11-10-25(31)21-34)35(20-22(2)3)30(36)17-23-9-12-28(32)29(33)16-23/h5-9,12,16,18,22,25-26H,1,10-11,13-15,17,19-21H2,2-4H3/t25-,26+,31+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 543.58 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 18661892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).