8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride

C25H26ClN3O — CID 18782381

IUPAC8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
SMILESCl.O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C25H25N3O.ClH/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19;/h1-11,22H,12-17H2,(H,26,29);1H
InChIKeyCTPVGIUCSWWLNA-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.29
Rot. Bonds2

About 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride

8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride (PubChem CID 18782381) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride.

Molecular Properties

Compound Name8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
PubChem CID18782381
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
SMILESCl.O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C25H25N3O.ClH/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19;/h1-11,22H,12-17H2,(H,26,29);1H
InChIKeyCTPVGIUCSWWLNA-UHFFFAOYSA-N
XLogP4.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride (CID 18782381) is 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride.
What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride is Cl.O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2.
What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The InChIKey is CTPVGIUCSWWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O.ClH/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19;/h1-11,22H,12-17H2,(H,26,29);1H.
What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride is sourced from PubChem (CID 18782381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).