2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide

C20H27N3O2 — CID 137423937

IUPAC2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide
SMILESCc1ccc(N2C[C@@H](C)[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12
InChIInChI=1S/C20H27N3O2/c1-12(2)19(24)20(25)22-16-11-23(10-14(16)4)17-8-7-13(3)18-15(17)6-5-9-21-18/h5-9,12,14,16,19,24H,10-11H2,1-4H3,(H,22,25)/t14-,16+,19?/m1/s1
InChIKeyHKTUFHMQPGWCEO-ZMWCROOCSA-N
MW341.46 g/mol
LogP2.50
Rot. Bonds4

About 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide

2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide (PubChem CID 137423937) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide
PubChem CID137423937
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide
SMILESCc1ccc(N2C[C@@H](C)[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12
InChIInChI=1S/C20H27N3O2/c1-12(2)19(24)20(25)22-16-11-23(10-14(16)4)17-8-7-13(3)18-15(17)6-5-9-21-18/h5-9,12,14,16,19,24H,10-11H2,1-4H3,(H,22,25)/t14-,16+,19?/m1/s1
InChIKeyHKTUFHMQPGWCEO-ZMWCROOCSA-N
XLogP2.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide?
The IUPAC name of 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide (CID 137423937) is 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide is Cc1ccc(N2C[C@@H](C)[C@@H](NC(=O)C(O)C(C)C)C2)c2cccnc12.
What is the InChIKey of 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide?
The InChIKey is HKTUFHMQPGWCEO-ZMWCROOCSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-12(2)19(24)20(25)22-16-11-23(10-14(16)4)17-8-7-13(3)18-15(17)6-5-9-21-18/h5-9,12,14,16,19,24H,10-11H2,1-4H3,(H,22,25)/t14-,16+,19?/m1/s1.
What are the key properties of 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide?
2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide has a molecular weight of 341.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 137423937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).