1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one

C21H24N2O — CID 168968712

IUPAC1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCN(Cc3cccc4ccccc34)C2)C1
InChIInChI=1S/C21H24N2O/c1-2-20(24)23-13-11-21(16-23)10-12-22(15-21)14-18-8-5-7-17-6-3-4-9-19(17)18/h2-9H,1,10-16H2
InChIKeyABJCOYRVXSQFKS-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.45
Rot. Bonds3

About 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one

1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one (PubChem CID 168968712) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
PubChem CID168968712
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCN(Cc3cccc4ccccc34)C2)C1
InChIInChI=1S/C21H24N2O/c1-2-20(24)23-13-11-21(16-23)10-12-22(15-21)14-18-8-5-7-17-6-3-4-9-19(17)18/h2-9H,1,10-16H2
InChIKeyABJCOYRVXSQFKS-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one (CID 168968712) is 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CCN(Cc3cccc4ccccc34)C2)C1.
What is the InChIKey of 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The InChIKey is ABJCOYRVXSQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-20(24)23-13-11-21(16-23)10-12-22(15-21)14-18-8-5-7-17-6-3-4-9-19(17)18/h2-9H,1,10-16H2.
What are the key properties of 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 168968712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).