4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

C26H30N4O5 — CID 58171490

IUPAC4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESCn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)nc2)cc1=O
InChIInChI=1S/C26H30N4O5/c1-29-4-2-16(8-21(29)31)20-12-27-23(28-13-20)17-3-5-30(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(32)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H,32,33)
InChIKeyVXGMJWORWPDAOA-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.05
Rot. Bonds4

About 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (PubChem CID 58171490) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
PubChem CID58171490
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESCn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)nc2)cc1=O
InChIInChI=1S/C26H30N4O5/c1-29-4-2-16(8-21(29)31)20-12-27-23(28-13-20)17-3-5-30(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(32)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H,32,33)
InChIKeyVXGMJWORWPDAOA-UHFFFAOYSA-N
XLogP3.05
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (CID 58171490) is 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is Cn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)nc2)cc1=O.
What is the InChIKey of 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The InChIKey is VXGMJWORWPDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-29-4-2-16(8-21(29)31)20-12-27-23(28-13-20)17-3-5-30(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(32)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H,32,33).
What are the key properties of 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 58171490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).