3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one

C20H25N3O3 — CID 91840033

IUPAC3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one
SMILESCn1cc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c(=O)c2ccccc21
InChIInChI=1S/C20H25N3O3/c1-21-11-15(19(25)14-7-3-4-8-16(14)21)20(26)23-12-17(18(24)13-23)22-9-5-2-6-10-22/h3-4,7-8,11,17-18,24H,2,5-6,9-10,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyOZMBHQBFWMANNE-ROUUACIJSA-N
MW355.44 g/mol
LogP1.21
Rot. Bonds2

About 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one

3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one (PubChem CID 91840033) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one
PubChem CID91840033
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one
SMILESCn1cc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c(=O)c2ccccc21
InChIInChI=1S/C20H25N3O3/c1-21-11-15(19(25)14-7-3-4-8-16(14)21)20(26)23-12-17(18(24)13-23)22-9-5-2-6-10-22/h3-4,7-8,11,17-18,24H,2,5-6,9-10,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyOZMBHQBFWMANNE-ROUUACIJSA-N
XLogP1.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one?
The IUPAC name of 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one (CID 91840033) is 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one.
What is the SMILES notation for 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one?
The canonical SMILES for 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one is Cn1cc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c(=O)c2ccccc21.
What is the InChIKey of 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one?
The InChIKey is OZMBHQBFWMANNE-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21-11-15(19(25)14-7-3-4-8-16(14)21)20(26)23-12-17(18(24)13-23)22-9-5-2-6-10-22/h3-4,7-8,11,17-18,24H,2,5-6,9-10,12-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one?
3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one has a molecular weight of 355.44 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one is sourced from PubChem (CID 91840033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).