formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

C22H22N2O6 — CID 155972857

IUPACformic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)o1.O=CO
InChIInChI=1S/C21H20N2O4.CH2O2/c1-13-8-16(24)10-20(27-13)21(26)23-11-15(19(25)12-23)9-14-6-7-22-18-5-3-2-4-17(14)18;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19+;/m1./s1
InChIKeyUEPRWDUZIUFBBA-WSCVZUBPSA-N
MW410.43 g/mol
LogP1.87
Rot. Bonds3

About formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 155972857) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Nameformic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID155972857
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameformic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)o1.O=CO
InChIInChI=1S/C21H20N2O4.CH2O2/c1-13-8-16(24)10-20(27-13)21(26)23-11-15(19(25)12-23)9-14-6-7-22-18-5-3-2-4-17(14)18;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19+;/m1./s1
InChIKeyUEPRWDUZIUFBBA-WSCVZUBPSA-N
XLogP1.87
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (CID 155972857) is formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)o1.O=CO.
What is the InChIKey of formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is UEPRWDUZIUFBBA-WSCVZUBPSA-N. The full InChI is InChI=1S/C21H20N2O4.CH2O2/c1-13-8-16(24)10-20(27-13)21(26)23-11-15(19(25)12-23)9-14-6-7-22-18-5-3-2-4-17(14)18;2-1-3/h2-8,10,15,19,25H,9,11-12H2,1H3;1H,(H,2,3)/t15-,19+;/m1./s1.
What are the key properties of formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 410.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 155972857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).