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

C25H29Cl3N2O4 — CID 45262793

IUPAC2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(=O)O)c2CC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C25H28Cl2N2O4.ClH/c1-28(23(30)14-16-7-9-19(26)20(27)13-16)25-18-5-4-6-22(33-15-24(31)32)17(18)8-10-21(25)29-11-2-3-12-29;/h4-7,9,13,21,25H,2-3,8,10-12,14-15H2,1H3,(H,31,32);1H/t21-,25-;/m0./s1
InChIKeyIJMAIQHRSLKWFI-OWEKSZQWSA-N
MW527.88 g/mol
LogP5.03
Rot. Bonds7

About 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

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 (PubChem CID 45262793) has the molecular formula C25H29Cl3N2O4 and a molecular weight of 527.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
PubChem CID45262793
Molecular FormulaC25H29Cl3N2O4
Molecular Weight527.88 g/mol
Exact Mass526.12
IUPAC Name2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(=O)O)c2CC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C25H28Cl2N2O4.ClH/c1-28(23(30)14-16-7-9-19(26)20(27)13-16)25-18-5-4-6-22(33-15-24(31)32)17(18)8-10-21(25)29-11-2-3-12-29;/h4-7,9,13,21,25H,2-3,8,10-12,14-15H2,1H3,(H,31,32);1H/t21-,25-;/m0./s1
InChIKeyIJMAIQHRSLKWFI-OWEKSZQWSA-N
XLogP5.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-(5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylacetamide;hydrochloride
CID 22120690
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
[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
CID 14822155
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
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-dichlorophenoxy)-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 14476603
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
N-(5-chloro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14327122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(=O)O)c2CC[C@@H]1N1CCCC1.Cl.
What is the InChIKey of 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?
The InChIKey is IJMAIQHRSLKWFI-OWEKSZQWSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4.ClH/c1-28(23(30)14-16-7-9-19(26)20(27)13-16)25-18-5-4-6-22(33-15-24(31)32)17(18)8-10-21(25)29-11-2-3-12-29;/h4-7,9,13,21,25H,2-3,8,10-12,14-15H2,1H3,(H,31,32);1H/t21-,25-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 527.88 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45262793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).