tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate

C22H29N3O2 — CID 134145695

IUPACtert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3cncc4ccccc34)CC2)C1
InChIInChI=1S/C22H29N3O2/c1-21(2,3)27-20(26)25-13-10-22(16-25)8-11-24(12-9-22)19-15-23-14-17-6-4-5-7-18(17)19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyATFGHGYWJCFAPC-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.46
Rot. Bonds1

About tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 134145695) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID134145695
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3cncc4ccccc34)CC2)C1
InChIInChI=1S/C22H29N3O2/c1-21(2,3)27-20(26)25-13-10-22(16-25)8-11-24(12-9-22)19-15-23-14-17-6-4-5-7-18(17)19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyATFGHGYWJCFAPC-UHFFFAOYSA-N
XLogP4.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 134145695) is tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3cncc4ccccc34)CC2)C1.
What is the InChIKey of tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is ATFGHGYWJCFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-21(2,3)27-20(26)25-13-10-22(16-25)8-11-24(12-9-22)19-15-23-14-17-6-4-5-7-18(17)19/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 134145695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).