[(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

C29H34Cl2N2O4 — CID 70339440

IUPAC[(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
SMILESCC(=O)O[C@]12CC[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H34Cl2N2O4/c1-19(34)37-29-10-9-23(32-27(36)14-21-7-8-25(30)26(31)13-21)16-28(29,22-3-2-4-24(35)15-22)11-12-33(18-29)17-20-5-6-20/h2-4,7-8,13,15,20,23,35H,5-6,9-12,14,16-18H2,1H3,(H,32,36)/t23-,28+,29+/m1/s1
InChIKeyBWHDQUWJAKKDMD-MGONOCMRSA-N
MW545.51 g/mol
LogP5.27
Rot. Bonds7

About [(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

[(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 (PubChem CID 70339440) has the molecular formula C29H34Cl2N2O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70339440
Molecular FormulaC29H34Cl2N2O4
Molecular Weight545.51 g/mol
Exact Mass544.19
IUPAC Name[(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
SMILESCC(=O)O[C@]12CC[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H34Cl2N2O4/c1-19(34)37-29-10-9-23(32-27(36)14-21-7-8-25(30)26(31)13-21)16-28(29,22-3-2-4-24(35)15-22)11-12-33(18-29)17-20-5-6-20/h2-4,7-8,13,15,20,23,35H,5-6,9-12,14,16-18H2,1H3,(H,32,36)/t23-,28+,29+/m1/s1
InChIKeyBWHDQUWJAKKDMD-MGONOCMRSA-N
XLogP5.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]12CC[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [(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?
The InChIKey is BWHDQUWJAKKDMD-MGONOCMRSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4/c1-19(34)37-29-10-9-23(32-27(36)14-21-7-8-25(30)26(31)13-21)16-28(29,22-3-2-4-24(35)15-22)11-12-33(18-29)17-20-5-6-20/h2-4,7-8,13,15,20,23,35H,5-6,9-12,14,16-18H2,1H3,(H,32,36)/t23-,28+,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 545.51 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).