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

C22H24Cl2N2O — CID 71660881

IUPAC[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CCCN2Cc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C22H24Cl2N2O/c1-15-10-12-26(20-6-3-2-5-18(15)20)22(27)21-7-4-11-25(21)14-16-13-17(23)8-9-19(16)24/h2-3,5-6,8-9,13,15,21H,4,7,10-12,14H2,1H3/t15?,21-/m0/s1
InChIKeyJTUZQIFHAAKUCS-FXMQYSIJSA-N
MW403.35 g/mol
LogP5.50
Rot. Bonds3

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

[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 71660881) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID71660881
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CCCN2Cc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C22H24Cl2N2O/c1-15-10-12-26(20-6-3-2-5-18(15)20)22(27)21-7-4-11-25(21)14-16-13-17(23)8-9-19(16)24/h2-3,5-6,8-9,13,15,21H,4,7,10-12,14H2,1H3/t15?,21-/m0/s1
InChIKeyJTUZQIFHAAKUCS-FXMQYSIJSA-N
XLogP5.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.50
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]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 71660881) is [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CC1CCN(C(=O)[C@@H]2CCCN2Cc2cc(Cl)ccc2Cl)c2ccccc21.
What is the InChIKey of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is JTUZQIFHAAKUCS-FXMQYSIJSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-15-10-12-26(20-6-3-2-5-18(15)20)22(27)21-7-4-11-25(21)14-16-13-17(23)8-9-19(16)24/h2-3,5-6,8-9,13,15,21H,4,7,10-12,14H2,1H3/t15?,21-/m0/s1.
What are the key properties of [(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 403.35 g/mol, XLogP of 5.50, 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]-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 71660881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).