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

C25H28ClN3O5 — CID 55944000

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28ClN3O5/c26-17-1-2-21-27-18(6-22(31)29(21)11-17)13-34-23(32)20-7-19(30)12-28(20)24(33)25-8-14-3-15(9-25)5-16(4-14)10-25/h1-2,6,11,14-16,19-20,30H,3-5,7-10,12-13H2/t14?,15?,16?,19?,20-,25?/m0/s1
InChIKeyHYADQDNPWDBPTQ-RMDSJRIQSA-N
MW485.97 g/mol
LogP2.57
Rot. Bonds4

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55944000) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55944000
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28ClN3O5/c26-17-1-2-21-27-18(6-22(31)29(21)11-17)13-34-23(32)20-7-19(30)12-28(20)24(33)25-8-14-3-15(9-25)5-16(4-14)10-25/h1-2,6,11,14-16,19-20,30H,3-5,7-10,12-13H2/t14?,15?,16?,19?,20-,25?/m0/s1
InChIKeyHYADQDNPWDBPTQ-RMDSJRIQSA-N
XLogP2.57
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55944000) is (7-chloro-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-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is HYADQDNPWDBPTQ-RMDSJRIQSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c26-17-1-2-21-27-18(6-22(31)29(21)11-17)13-34-23(32)20-7-19(30)12-28(20)24(33)25-8-14-3-15(9-25)5-16(4-14)10-25/h1-2,6,11,14-16,19-20,30H,3-5,7-10,12-13H2/t14?,15?,16?,19?,20-,25?/m0/s1.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55944000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).