3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H29N3O3 — CID 97299563

IUPAC3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1CN1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-18-22(30-21-11-7-6-10-20(21)29-18)16-26-14-12-24(13-15-26)23(28)25(2)17-27(24)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m0/s1
InChIKeyXCURAXQEILSZCX-PGRDOPGGSA-N
MW407.51 g/mol
LogP2.99
Rot. Bonds3

About 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 97299563) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID97299563
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1CN1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-18-22(30-21-11-7-6-10-20(21)29-18)16-26-14-12-24(13-15-26)23(28)25(2)17-27(24)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m0/s1
InChIKeyXCURAXQEILSZCX-PGRDOPGGSA-N
XLogP2.99
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

8-ethyl-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20616820
8-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 24847088
methane;3-methyl-1-phenyl-8-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 158615147
(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 5468183
tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 58046715
3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 11411841
5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 10461152
3-ethyl-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54094982
(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 5468182
N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 70690518
8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6269102

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 97299563) is 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C[C@@H]1Oc2ccccc2O[C@@H]1CN1CCC2(CC1)C(=O)N(C)CN2c1ccccc1.
What is the InChIKey of 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XCURAXQEILSZCX-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-22(30-21-11-7-6-10-20(21)29-18)16-26-14-12-24(13-15-26)23(28)25(2)17-27(24)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 407.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 97299563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).