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

C26H31N3O5 — CID 55944449

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C26H31N3O5/c1-15-2-3-22-27-19(7-23(31)29(22)12-15)14-34-24(32)21-8-20(30)13-28(21)25(33)26-9-16-4-17(10-26)6-18(5-16)11-26/h2-3,7,12,16-18,20-21,30H,4-6,8-11,13-14H2,1H3/t16?,17?,18?,20?,21-,26?/m0/s1
InChIKeyZMYZZDACHRMHNU-GGQMXXLTSA-N
MW465.55 g/mol
LogP2.22
Rot. Bonds4

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55944449) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55944449
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C26H31N3O5/c1-15-2-3-22-27-19(7-23(31)29(22)12-15)14-34-24(32)21-8-20(30)13-28(21)25(33)26-9-16-4-17(10-26)6-18(5-16)11-26/h2-3,7,12,16-18,20-21,30H,4-6,8-11,13-14H2,1H3/t16?,17?,18?,20?,21-,26?/m0/s1
InChIKeyZMYZZDACHRMHNU-GGQMXXLTSA-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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55944449) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc2nc(COC(=O)[C@@H]3CC(O)CN3C(=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 (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZMYZZDACHRMHNU-GGQMXXLTSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-15-2-3-22-27-19(7-23(31)29(22)12-15)14-34-24(32)21-8-20(30)13-28(21)25(33)26-9-16-4-17(10-26)6-18(5-16)11-26/h2-3,7,12,16-18,20-21,30H,4-6,8-11,13-14H2,1H3/t16?,17?,18?,20?,21-,26?/m0/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55944449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).