(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone

C20H26ClN3O — CID 72840919

IUPAC(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C20H26ClN3O/c1-12(2)16-10-24(11-18(16)23(4)5)20(25)15-9-13(3)22-19-14(15)7-6-8-17(19)21/h6-9,12,16,18H,10-11H2,1-5H3/t16-,18+/m0/s1
InChIKeyBCYKSLZEDBKPKV-FUHWJXTLSA-N
MW359.90 g/mol
LogP3.85
Rot. Bonds3

About (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone

(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 72840919) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID72840919
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C20H26ClN3O/c1-12(2)16-10-24(11-18(16)23(4)5)20(25)15-9-13(3)22-19-14(15)7-6-8-17(19)21/h6-9,12,16,18H,10-11H2,1-5H3/t16-,18+/m0/s1
InChIKeyBCYKSLZEDBKPKV-FUHWJXTLSA-N
XLogP3.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone (CID 72840919) is (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c2cccc(Cl)c2n1.
What is the InChIKey of (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is BCYKSLZEDBKPKV-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-12(2)16-10-24(11-18(16)23(4)5)20(25)15-9-13(3)22-19-14(15)7-6-8-17(19)21/h6-9,12,16,18H,10-11H2,1-5H3/t16-,18+/m0/s1.
What are the key properties of (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 359.90 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72840919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).