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

C26H31N3O5 — CID 55391831

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)C3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C26H31N3O5/c1-15-3-2-4-28-22(31)8-19(27-23(15)28)14-34-24(32)21-9-20(30)13-29(21)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h2-4,8,16-18,20-21,30H,5-7,9-14H2,1H3
InChIKeyRWUNGSUEIRFSDL-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.22
Rot. Bonds4

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55391831) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55391831
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)C3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C26H31N3O5/c1-15-3-2-4-28-22(31)8-19(27-23(15)28)14-34-24(32)21-9-20(30)13-29(21)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h2-4,8,16-18,20-21,30H,5-7,9-14H2,1H3
InChIKeyRWUNGSUEIRFSDL-UHFFFAOYSA-N
XLogP2.22
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55391831) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1cccn2c(=O)cc(COC(=O)C3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RWUNGSUEIRFSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-15-3-2-4-28-22(31)8-19(27-23(15)28)14-34-24(32)21-9-20(30)13-29(21)25(33)26-10-16-5-17(11-26)7-18(6-16)12-26/h2-4,8,16-18,20-21,30H,5-7,9-14H2,1H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).