ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

C21H27N5O4 — CID 94592481

IUPACethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)CC1
InChIInChI=1S/C21H27N5O4/c1-2-30-21(29)24-12-10-23(11-13-24)16-6-5-8-25(15-16)19(27)17-14-22-18-7-3-4-9-26(18)20(17)28/h3-4,7,9,14,16H,2,5-6,8,10-13,15H2,1H3/t16-/m0/s1
InChIKeyZHGODZCGJRFMIX-INIZCTEOSA-N
MW413.48 g/mol
LogP1.07
Rot. Bonds3

About ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 94592481) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID94592481
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)CC1
InChIInChI=1S/C21H27N5O4/c1-2-30-21(29)24-12-10-23(11-13-24)16-6-5-8-25(15-16)19(27)17-14-22-18-7-3-4-9-26(18)20(17)28/h3-4,7,9,14,16H,2,5-6,8,10-13,15H2,1H3/t16-/m0/s1
InChIKeyZHGODZCGJRFMIX-INIZCTEOSA-N
XLogP1.07
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate (CID 94592481) is ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is ZHGODZCGJRFMIX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-2-30-21(29)24-12-10-23(11-13-24)16-6-5-8-25(15-16)19(27)17-14-22-18-7-3-4-9-26(18)20(17)28/h3-4,7,9,14,16H,2,5-6,8,10-13,15H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 94592481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).