tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

C27H33N5O3 — CID 59778097

IUPACtert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(-c3c(N4CCCC4)nc4ccccn4c3=O)cc2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-17-13-21(18-31)28-20-11-9-19(10-12-20)23-24(30-14-6-7-15-30)29-22-8-4-5-16-32(22)25(23)33/h4-5,8-12,16,21,28H,6-7,13-15,17-18H2,1-3H3
InChIKeyJMOQJWBOTBQNBN-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 59778097) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
PubChem CID59778097
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(-c3c(N4CCCC4)nc4ccccn4c3=O)cc2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-17-13-21(18-31)28-20-11-9-19(10-12-20)23-24(30-14-6-7-15-30)29-22-8-4-5-16-32(22)25(23)33/h4-5,8-12,16,21,28H,6-7,13-15,17-18H2,1-3H3
InChIKeyJMOQJWBOTBQNBN-UHFFFAOYSA-N
XLogP4.38
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (CID 59778097) is tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(-c3c(N4CCCC4)nc4ccccn4c3=O)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is JMOQJWBOTBQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-17-13-21(18-31)28-20-11-9-19(10-12-20)23-24(30-14-6-7-15-30)29-22-8-4-5-16-32(22)25(23)33/h4-5,8-12,16,21,28H,6-7,13-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59778097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).