tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate

C22H30N4O3 — CID 176681643

IUPACtert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc3ccccn3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)24-12-13-25(22(16-24)9-5-6-10-22)15-17-14-23-18-8-4-7-11-26(18)19(17)27/h4,7-8,11,14H,5-6,9-10,12-13,15-16H2,1-3H3
InChIKeyFLSDPVAQRSXOFU-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate

tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 176681643) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate
PubChem CID176681643
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc3ccccn3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)24-12-13-25(22(16-24)9-5-6-10-22)15-17-14-23-18-8-4-7-11-26(18)19(17)27/h4,7-8,11,14H,5-6,9-10,12-13,15-16H2,1-3H3
InChIKeyFLSDPVAQRSXOFU-UHFFFAOYSA-N
XLogP3.06
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate?
The IUPAC name of tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate (CID 176681643) is tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cnc3ccccn3c2=O)C2(CCCC2)C1.
What is the InChIKey of tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate?
The InChIKey is FLSDPVAQRSXOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)24-12-13-25(22(16-24)9-5-6-10-22)15-17-14-23-18-8-4-7-11-26(18)19(17)27/h4,7-8,11,14H,5-6,9-10,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate?
tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 176681643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).