propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

C19H28N4O3 — CID 96575124

IUPACpropyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C19H28N4O3/c1-3-9-26-18(25)22-8-4-6-19(13-22)7-5-17(24)23(14-19)12-16-11-20-15(2)10-21-16/h10-11H,3-9,12-14H2,1-2H3/t19-/m1/s1
InChIKeyMHSYTNXBQVOSIM-LJQANCHMSA-N
MW360.46 g/mol
LogP2.54
Rot. Bonds4

About propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 96575124) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Namepropyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID96575124
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namepropyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C19H28N4O3/c1-3-9-26-18(25)22-8-4-6-19(13-22)7-5-17(24)23(14-19)12-16-11-20-15(2)10-21-16/h10-11H,3-9,12-14H2,1-2H3/t19-/m1/s1
InChIKeyMHSYTNXBQVOSIM-LJQANCHMSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 96575124) is propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is CCCOC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1.
What is the InChIKey of propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is MHSYTNXBQVOSIM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-9-26-18(25)22-8-4-6-19(13-22)7-5-17(24)23(14-19)12-16-11-20-15(2)10-21-16/h10-11H,3-9,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 96575124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).