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

C19H28N4O3 — CID 96579458

IUPACpropan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCc1cnc(CN2C[C@]3(CCCN(C(=O)OC(C)C)C3)CCC2=O)cn1
InChIInChI=1S/C19H28N4O3/c1-14(2)26-18(25)22-8-4-6-19(12-22)7-5-17(24)23(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3/t19-/m1/s1
InChIKeyQCBIUJVHBVASKY-LJQANCHMSA-N
MW360.46 g/mol
LogP2.53
Rot. Bonds3

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

propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 96579458) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID96579458
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namepropan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCc1cnc(CN2C[C@]3(CCCN(C(=O)OC(C)C)C3)CCC2=O)cn1
InChIInChI=1S/C19H28N4O3/c1-14(2)26-18(25)22-8-4-6-19(12-22)7-5-17(24)23(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3/t19-/m1/s1
InChIKeyQCBIUJVHBVASKY-LJQANCHMSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 96579458) is propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is Cc1cnc(CN2C[C@]3(CCCN(C(=O)OC(C)C)C3)CCC2=O)cn1.
What is the InChIKey of propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is QCBIUJVHBVASKY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14(2)26-18(25)22-8-4-6-19(12-22)7-5-17(24)23(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3/t19-/m1/s1.
What are the key properties of propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
propan-2-yl (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 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 96579458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).