(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

C26H29N3O5 — CID 92557254

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C26H29N3O5/c1-3-4-14-29-23(30)13-12-20(25(29)19-9-5-6-10-21(19)33-2)26(32)34-17-18-16-24(31)28-15-8-7-11-22(28)27-18/h5-11,15-16,20,25H,3-4,12-14,17H2,1-2H3/t20-,25-/m0/s1
InChIKeySQEBUPFXHBDBEM-CPJSRVTESA-N
MW463.53 g/mol
LogP3.53
Rot. Bonds8

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 92557254) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID92557254
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C26H29N3O5/c1-3-4-14-29-23(30)13-12-20(25(29)19-9-5-6-10-21(19)33-2)26(32)34-17-18-16-24(31)28-15-8-7-11-22(28)27-18/h5-11,15-16,20,25H,3-4,12-14,17H2,1-2H3/t20-,25-/m0/s1
InChIKeySQEBUPFXHBDBEM-CPJSRVTESA-N
XLogP3.53
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate (CID 92557254) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@@H]1c1ccccc1OC.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is SQEBUPFXHBDBEM-CPJSRVTESA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-4-14-29-23(30)13-12-20(25(29)19-9-5-6-10-21(19)33-2)26(32)34-17-18-16-24(31)28-15-8-7-11-22(28)27-18/h5-11,15-16,20,25H,3-4,12-14,17H2,1-2H3/t20-,25-/m0/s1.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 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 (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 92557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).