8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride

C25H36ClN3O — CID 19347382

IUPAC8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
SMILESCl.O=C1NCN(c2ccccc2)C12CCN(C1CC3CCCC4CCCC1C43)CC2
InChIInChI=1S/C25H35N3O.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;/h1-3,9-10,18-19,21-23H,4-8,11-17H2,(H,26,29);1H
InChIKeyIEKOYBIRWPBAMF-UHFFFAOYSA-N
MW430.04 g/mol
LogP4.44
Rot. Bonds2

About 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride

8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride (PubChem CID 19347382) has the molecular formula C25H36ClN3O and a molecular weight of 430.04 g/mol. Its IUPAC name is 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride.

Molecular Properties

Compound Name8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
PubChem CID19347382
Molecular FormulaC25H36ClN3O
Molecular Weight430.04 g/mol
Exact Mass429.25
IUPAC Name8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
SMILESCl.O=C1NCN(c2ccccc2)C12CCN(C1CC3CCCC4CCCC1C43)CC2
InChIInChI=1S/C25H35N3O.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;/h1-3,9-10,18-19,21-23H,4-8,11-17H2,(H,26,29);1H
InChIKeyIEKOYBIRWPBAMF-UHFFFAOYSA-N
XLogP4.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride with MolForge

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Related Compounds

8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10000890
8-cyclohexyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11781971
1-(4-fluorophenyl)-8-(2-phenylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 18441784
8-(4-ethylcyclohexyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 19347392
8-(3-methyl-2,3-dihydro-1H-inden-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 18782409
1-(4-methylphenyl)-8-[(1R,2R)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 69486898
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10292279
1-phenyl-8-(4-propylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 18801214
8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 70169720
1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10137134
8-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 18782446

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The IUPAC name of 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride (CID 19347382) is 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride.
What is the SMILES notation for 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The canonical SMILES for 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride is Cl.O=C1NCN(c2ccccc2)C12CCN(C1CC3CCCC4CCCC1C43)CC2.
What is the InChIKey of 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
The InChIKey is IEKOYBIRWPBAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O.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;/h1-3,9-10,18-19,21-23H,4-8,11-17H2,(H,26,29);1H.
What are the key properties of 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride?
8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride has a molecular weight of 430.04 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride is sourced from PubChem (CID 19347382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).