[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate

C26H30Cl2N2O3 — CID 14822155

IUPAC[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2N2O3/c1-3-25(32)33-23-8-6-7-19-18(23)10-12-22(30-13-4-5-14-30)26(19)29(2)24(31)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,26H,3-5,10,12-14,16H2,1-2H3/t22-,26-/m1/s1
InChIKeyXUJLVUCHTATJQH-ATIYNZHBSA-N
MW489.44 g/mol
LogP5.46
Rot. Bonds6

About [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate

[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate (PubChem CID 14822155) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
PubChem CID14822155
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC Name[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2N2O3/c1-3-25(32)33-23-8-6-7-19-18(23)10-12-22(30-13-4-5-14-30)26(19)29(2)24(31)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,26H,3-5,10,12-14,16H2,1-2H3/t22-,26-/m1/s1
InChIKeyXUJLVUCHTATJQH-ATIYNZHBSA-N
XLogP5.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
CID 14822172
2-(3,4-dichlorophenyl)-N-(5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylacetamide;hydrochloride
CID 22120690
2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 45262793
2-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(2,5-dihydropyrrol-1-yl)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide
CID 18635417
2-(3,4-dimethylphenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
CID 45262675
2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
CID 22120707
N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 22879441
N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride
CID 45265481
N-(5-chloro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14327122
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 10345823
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
2-(3,4-dichlorophenyl)-N-(5-hydroxyimino-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 73472313

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The IUPAC name of [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate (CID 14822155) is [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate.
What is the SMILES notation for [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The canonical SMILES for [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate is CCC(=O)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The InChIKey is XUJLVUCHTATJQH-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c1-3-25(32)33-23-8-6-7-19-18(23)10-12-22(30-13-4-5-14-30)26(19)29(2)24(31)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,26H,3-5,10,12-14,16H2,1-2H3/t22-,26-/m1/s1.
What are the key properties of [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate has a molecular weight of 489.44 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate is sourced from PubChem (CID 14822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).