(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine

C20H28ClN3S — CID 96522113

IUPAC(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine
SMILESCCN1CC[C@H](N(C)Cc2cc3ccc(SC)cc3nc2Cl)[C@H](C)C1
InChIInChI=1S/C20H28ClN3S/c1-5-24-9-8-19(14(2)12-24)23(3)13-16-10-15-6-7-17(25-4)11-18(15)22-20(16)21/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3/t14-,19+/m1/s1
InChIKeyPGEKTUCFYIHRFP-KUHUBIRLSA-N
MW377.99 g/mol
LogP4.77
Rot. Bonds5

About (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine

(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine (PubChem CID 96522113) has the molecular formula C20H28ClN3S and a molecular weight of 377.99 g/mol. Its IUPAC name is (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine
PubChem CID96522113
Molecular FormulaC20H28ClN3S
Molecular Weight377.99 g/mol
Exact Mass377.17
IUPAC Name(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine
SMILESCCN1CC[C@H](N(C)Cc2cc3ccc(SC)cc3nc2Cl)[C@H](C)C1
InChIInChI=1S/C20H28ClN3S/c1-5-24-9-8-19(14(2)12-24)23(3)13-16-10-15-6-7-17(25-4)11-18(15)22-20(16)21/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3/t14-,19+/m1/s1
InChIKeyPGEKTUCFYIHRFP-KUHUBIRLSA-N
XLogP4.77
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.99
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine?
The IUPAC name of (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine (CID 96522113) is (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine is CCN1CC[C@H](N(C)Cc2cc3ccc(SC)cc3nc2Cl)[C@H](C)C1.
What is the InChIKey of (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine?
The InChIKey is PGEKTUCFYIHRFP-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H28ClN3S/c1-5-24-9-8-19(14(2)12-24)23(3)13-16-10-15-6-7-17(25-4)11-18(15)22-20(16)21/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3/t14-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine?
(3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine has a molecular weight of 377.99 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-ethyl-N,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 96522113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).