8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H21N3O2 — CID 70720121

IUPAC8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(c3nccc4ccccc34)CC2)CN1
InChIInChI=1S/C18H21N3O2/c22-17(23)15-11-18(12-20-15)6-9-21(10-7-18)16-14-4-2-1-3-13(14)5-8-19-16/h1-5,8,15,20H,6-7,9-12H2,(H,22,23)
InChIKeyPQXSSMDUXVDIBE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.27
Rot. Bonds2

About 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70720121) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70720121
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(c3nccc4ccccc34)CC2)CN1
InChIInChI=1S/C18H21N3O2/c22-17(23)15-11-18(12-20-15)6-9-21(10-7-18)16-14-4-2-1-3-13(14)5-8-19-16/h1-5,8,15,20H,6-7,9-12H2,(H,22,23)
InChIKeyPQXSSMDUXVDIBE-UHFFFAOYSA-N
XLogP2.27
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70720121) is 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(c3nccc4ccccc34)CC2)CN1.
What is the InChIKey of 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PQXSSMDUXVDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(23)15-11-18(12-20-15)6-9-21(10-7-18)16-14-4-2-1-3-13(14)5-8-19-16/h1-5,8,15,20H,6-7,9-12H2,(H,22,23).
What are the key properties of 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).