methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate

C18H23N5O3 — CID 58293368

IUPACmethyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H23N5O3/c1-26-15(25)4-3-14(24)23-9-2-6-18(23)7-10-22(11-18)17-13-5-8-19-16(13)20-12-21-17/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,19,20,21)
InChIKeyLDNNZWNHGHBAGI-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate

methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate (PubChem CID 58293368) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate
PubChem CID58293368
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Namemethyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H23N5O3/c1-26-15(25)4-3-14(24)23-9-2-6-18(23)7-10-22(11-18)17-13-5-8-19-16(13)20-12-21-17/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,19,20,21)
InChIKeyLDNNZWNHGHBAGI-UHFFFAOYSA-N
XLogP1.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate (CID 58293368) is methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate is COC(=O)CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate?
The InChIKey is LDNNZWNHGHBAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-15(25)4-3-14(24)23-9-2-6-18(23)7-10-22(11-18)17-13-5-8-19-16(13)20-12-21-17/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate?
methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate has a molecular weight of 357.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate is sourced from PubChem (CID 58293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).