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

C27H32N4O5 — CID 58171510

IUPAC(5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(-c5ccn(C)c(=O)c5)cn4)C1)C(C3)C2
InChIInChI=1S/C27H32N4O5/c1-30-5-3-17(9-22(30)32)21-13-28-24(29-14-21)18-4-6-31(15-18)26(34)36-23-19-7-16-8-20(23)12-27(10-16,11-19)25(33)35-2/h3,5,9,13-14,16,18-20,23H,4,6-8,10-12,15H2,1-2H3
InChIKeyUHDSCLOMXJMJPL-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.14
Rot. Bonds4

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

(5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58171510) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID58171510
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(-c5ccn(C)c(=O)c5)cn4)C1)C(C3)C2
InChIInChI=1S/C27H32N4O5/c1-30-5-3-17(9-22(30)32)21-13-28-24(29-14-21)18-4-6-31(15-18)26(34)36-23-19-7-16-8-20(23)12-27(10-16,11-19)25(33)35-2/h3,5,9,13-14,16,18-20,23H,4,6-8,10-12,15H2,1-2H3
InChIKeyUHDSCLOMXJMJPL-UHFFFAOYSA-N
XLogP3.14
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 58171510) is (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(-c5ccn(C)c(=O)c5)cn4)C1)C(C3)C2.
What is the InChIKey of (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UHDSCLOMXJMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-30-5-3-17(9-22(30)32)21-13-28-24(29-14-21)18-4-6-31(15-18)26(34)36-23-19-7-16-8-20(23)12-27(10-16,11-19)25(33)35-2/h3,5,9,13-14,16,18-20,23H,4,6-8,10-12,15H2,1-2H3.
What are the key properties of (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
(5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2-adamantyl) 3-[5-(1-methyl-2-oxo-4-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).