tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C26H30N4O6S — CID 138490607

IUPACtert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)ccc3n2)cc1
InChIInChI=1S/C26H30N4O6S/c1-18-5-8-20(9-6-18)37(33,34)36-22-15-23(31)29-16-19(7-10-21(29)27-22)28-13-14-30(26(17-28)11-12-26)24(32)35-25(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyJGLPREJTJBHQAQ-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 138490607) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID138490607
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Nametert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)ccc3n2)cc1
InChIInChI=1S/C26H30N4O6S/c1-18-5-8-20(9-6-18)37(33,34)36-22-15-23(31)29-16-19(7-10-21(29)27-22)28-13-14-30(26(17-28)11-12-26)24(32)35-25(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyJGLPREJTJBHQAQ-UHFFFAOYSA-N
XLogP3.36
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 138490607) is tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is Cc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)ccc3n2)cc1.
What is the InChIKey of tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is JGLPREJTJBHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-18-5-8-20(9-6-18)37(33,34)36-22-15-23(31)29-16-19(7-10-21(29)27-22)28-13-14-30(26(17-28)11-12-26)24(32)35-25(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 526.62 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(4-methylphenyl)sulfonyloxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 138490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).