[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H22Cl2N2O — CID 118093511

IUPAC[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H22Cl2N2O/c22-17-9-10-18(23)16(13-17)14-24-11-4-8-20(24)21(26)25-12-3-6-15-5-1-2-7-19(15)25/h1-2,5,7,9-10,13,20H,3-4,6,8,11-12,14H2/t20-/m0/s1
InChIKeyQXYUSHFILCLGOS-FQEVSTJZSA-N
MW389.33 g/mol
LogP4.94
Rot. Bonds3

About [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 118093511) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID118093511
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H22Cl2N2O/c22-17-9-10-18(23)16(13-17)14-24-11-4-8-20(24)21(26)25-12-3-6-15-5-1-2-7-19(15)25/h1-2,5,7,9-10,13,20H,3-4,6,8,11-12,14H2/t20-/m0/s1
InChIKeyQXYUSHFILCLGOS-FQEVSTJZSA-N
XLogP4.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 118093511) is [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is QXYUSHFILCLGOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c22-17-9-10-18(23)16(13-17)14-24-11-4-8-20(24)21(26)25-12-3-6-15-5-1-2-7-19(15)25/h1-2,5,7,9-10,13,20H,3-4,6,8,11-12,14H2/t20-/m0/s1.
What are the key properties of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 389.33 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 118093511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).