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

C25H29N3O5 — CID 55943927

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3O5/c29-19-9-20(23(31)33-14-18-8-22(30)27-4-2-1-3-21(27)26-18)28(13-19)24(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h1-4,8,15-17,19-20,29H,5-7,9-14H2/t15?,16?,17?,19?,20-,25?/m0/s1
InChIKeyRJSIPUGHQUMWJP-LGRMMUSNSA-N
MW451.52 g/mol
LogP1.92
Rot. Bonds4

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

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943927) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943927
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3O5/c29-19-9-20(23(31)33-14-18-8-22(30)27-4-2-1-3-21(27)26-18)28(13-19)24(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h1-4,8,15-17,19-20,29H,5-7,9-14H2/t15?,16?,17?,19?,20-,25?/m0/s1
InChIKeyRJSIPUGHQUMWJP-LGRMMUSNSA-N
XLogP1.92
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943927) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RJSIPUGHQUMWJP-LGRMMUSNSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-19-9-20(23(31)33-14-18-8-22(30)27-4-2-1-3-21(27)26-18)28(13-19)24(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h1-4,8,15-17,19-20,29H,5-7,9-14H2/t15?,16?,17?,19?,20-,25?/m0/s1.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).