(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate

C26H31N5O4 — CID 58171615

IUPAC(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(N)=O)(C6)C5)C3)nc2)cc1=O
InChIInChI=1S/C26H31N5O4/c1-30-4-2-16(8-21(30)32)20-12-28-23(29-13-20)17-3-5-31(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(27)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H2,27,33)
InChIKeyYSHOOQNRLQFTRU-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.45
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58171615) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID58171615
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(N)=O)(C6)C5)C3)nc2)cc1=O
InChIInChI=1S/C26H31N5O4/c1-30-4-2-16(8-21(30)32)20-12-28-23(29-13-20)17-3-5-31(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(27)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H2,27,33)
InChIKeyYSHOOQNRLQFTRU-UHFFFAOYSA-N
XLogP2.45
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.45
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 (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 58171615) is (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is Cn1ccc(-c2cnc(C3CCN(C(=O)OC4C5CC6CC4CC(C(N)=O)(C6)C5)C3)nc2)cc1=O.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YSHOOQNRLQFTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-30-4-2-16(8-21(30)32)20-12-28-23(29-13-20)17-3-5-31(14-17)25(34)35-22-18-6-15-7-19(22)11-26(9-15,10-18)24(27)33/h2,4,8,12-13,15,17-19,22H,3,5-7,9-11,14H2,1H3,(H2,27,33).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).