(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H31N3O4 — CID 55373239

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C26H31N3O4/c1-16-4-5-22-27-20(10-23(30)29(22)14-16)15-33-24(31)21-3-2-6-28(21)25(32)26-11-17-7-18(12-26)9-19(8-17)13-26/h4-5,10,14,17-19,21H,2-3,6-9,11-13,15H2,1H3
InChIKeyVLMRBPVZDHYHAI-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.25
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55373239) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55373239
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C26H31N3O4/c1-16-4-5-22-27-20(10-23(30)29(22)14-16)15-33-24(31)21-3-2-6-28(21)25(32)26-11-17-7-18(12-26)9-19(8-17)13-26/h4-5,10,14,17-19,21H,2-3,6-9,11-13,15H2,1H3
InChIKeyVLMRBPVZDHYHAI-UHFFFAOYSA-N
XLogP3.25
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7681283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 9105686
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 8608371
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8528391
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 51482978
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441956
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
CID 47083385

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55373239) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is VLMRBPVZDHYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-4-5-22-27-20(10-23(30)29(22)14-16)15-33-24(31)21-3-2-6-28(21)25(32)26-11-17-7-18(12-26)9-19(8-17)13-26/h4-5,10,14,17-19,21H,2-3,6-9,11-13,15H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).