[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate

C19H25N5O3 — CID 58293305

IUPAC[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H25N5O3/c1-13(27-14(2)25)18(26)24-10-4-7-19(24)6-3-9-23(11-19)17-15-5-8-20-16(15)21-12-22-17/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,20,21,22)/t13-,19?/m0/s1
InChIKeyCODXOVFYIIAHHI-YTJLLHSVSA-N
MW371.44 g/mol
LogP1.87
Rot. Bonds3

About [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate

[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate (PubChem CID 58293305) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate
PubChem CID58293305
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H25N5O3/c1-13(27-14(2)25)18(26)24-10-4-7-19(24)6-3-9-23(11-19)17-15-5-8-20-16(15)21-12-22-17/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,20,21,22)/t13-,19?/m0/s1
InChIKeyCODXOVFYIIAHHI-YTJLLHSVSA-N
XLogP1.87
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate (CID 58293305) is [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate?
The InChIKey is CODXOVFYIIAHHI-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13(27-14(2)25)18(26)24-10-4-7-19(24)6-3-9-23(11-19)17-15-5-8-20-16(15)21-12-22-17/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,20,21,22)/t13-,19?/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate?
[(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate has a molecular weight of 371.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 58293305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).