2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C18H25ClN4O4 — CID 95896472

IUPAC2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(C[C@H]1COCCN1C(=O)c1c[nH]c(=O)c(Cl)c1)NCCN1CCCC1
InChIInChI=1S/C18H25ClN4O4/c19-15-9-13(11-21-17(15)25)18(26)23-7-8-27-12-14(23)10-16(24)20-3-6-22-4-1-2-5-22/h9,11,14H,1-8,10,12H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyUFRSNCOPZTZSKJ-AWEZNQCLSA-N
MW396.88 g/mol
LogP0.47
Rot. Bonds6

About 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 95896472) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID95896472
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(C[C@H]1COCCN1C(=O)c1c[nH]c(=O)c(Cl)c1)NCCN1CCCC1
InChIInChI=1S/C18H25ClN4O4/c19-15-9-13(11-21-17(15)25)18(26)23-7-8-27-12-14(23)10-16(24)20-3-6-22-4-1-2-5-22/h9,11,14H,1-8,10,12H2,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyUFRSNCOPZTZSKJ-AWEZNQCLSA-N
XLogP0.47
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 95896472) is 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(C[C@H]1COCCN1C(=O)c1c[nH]c(=O)c(Cl)c1)NCCN1CCCC1.
What is the InChIKey of 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is UFRSNCOPZTZSKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c19-15-9-13(11-21-17(15)25)18(26)23-7-8-27-12-14(23)10-16(24)20-3-6-22-4-1-2-5-22/h9,11,14H,1-8,10,12H2,(H,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 396.88 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 95896472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).