tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C24H33N5O4 — CID 43057393

IUPACtert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CC1
InChIInChI=1S/C24H33N5O4/c1-24(2,3)33-23(32)28-10-7-18(8-11-28)22(31)27-14-12-26(13-15-27)17-19-16-21(30)29-9-5-4-6-20(29)25-19/h4-6,9,16,18H,7-8,10-15,17H2,1-3H3
InChIKeyZVWUNSSCNZAIQX-UHFFFAOYSA-N
MW455.56 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 43057393) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID43057393
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CC1
InChIInChI=1S/C24H33N5O4/c1-24(2,3)33-23(32)28-10-7-18(8-11-28)22(31)27-14-12-26(13-15-27)17-19-16-21(30)29-9-5-4-6-20(29)25-19/h4-6,9,16,18H,7-8,10-15,17H2,1-3H3
InChIKeyZVWUNSSCNZAIQX-UHFFFAOYSA-N
XLogP1.99
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 43057393) is tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is ZVWUNSSCNZAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-24(2,3)33-23(32)28-10-7-18(8-11-28)22(31)27-14-12-26(13-15-27)17-19-16-21(30)29-9-5-4-6-20(29)25-19/h4-6,9,16,18H,7-8,10-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 43057393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).