tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C18H26N4O3 — CID 176613438

IUPACtert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCNC(=O)c1ccc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cn1
InChIInChI=1S/C18H26N4O3/c1-17(2,3)25-16(24)22-11-18(12-22)7-8-21(10-18)13-5-6-14(20-9-13)15(23)19-4/h5-6,9H,7-8,10-12H2,1-4H3,(H,19,23)
InChIKeyPDPISDCUMXOQTG-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 176613438) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID176613438
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nametert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCNC(=O)c1ccc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cn1
InChIInChI=1S/C18H26N4O3/c1-17(2,3)25-16(24)22-11-18(12-22)7-8-21(10-18)13-5-6-14(20-9-13)15(23)19-4/h5-6,9H,7-8,10-12H2,1-4H3,(H,19,23)
InChIKeyPDPISDCUMXOQTG-UHFFFAOYSA-N
XLogP1.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 176613438) is tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CNC(=O)c1ccc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cn1.
What is the InChIKey of tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is PDPISDCUMXOQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-17(2,3)25-16(24)22-11-18(12-22)7-8-21(10-18)13-5-6-14(20-9-13)15(23)19-4/h5-6,9H,7-8,10-12H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-(methylcarbamoyl)-3-pyridinyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 176613438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).