1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone

C22H33N3O3 — CID 95195325

IUPAC1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
SMILESCN1CCN(C[C@@H]2CCOC2)CC12CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C22H33N3O3/c1-23-12-13-24(15-19-7-14-27-16-19)18-22(23)8-10-25(11-9-22)21(26)17-28-20-5-3-2-4-6-20/h2-6,19H,7-18H2,1H3/t19-/m0/s1
InChIKeyKTHNQDYAFDEJKN-IBGZPJMESA-N
MW387.52 g/mol
LogP1.71
Rot. Bonds5

About 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone

1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone (PubChem CID 95195325) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
PubChem CID95195325
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
SMILESCN1CCN(C[C@@H]2CCOC2)CC12CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C22H33N3O3/c1-23-12-13-24(15-19-7-14-27-16-19)18-22(23)8-10-25(11-9-22)21(26)17-28-20-5-3-2-4-6-20/h2-6,19H,7-18H2,1H3/t19-/m0/s1
InChIKeyKTHNQDYAFDEJKN-IBGZPJMESA-N
XLogP1.71
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
CID 56742423
1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 56750982
4-(oxan-4-ylmethyl)-9-(2-phenoxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134810750
1-[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 97418516
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 56783112
1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 133074049
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 97018484
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The IUPAC name of 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone (CID 95195325) is 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone is CN1CCN(C[C@@H]2CCOC2)CC12CCN(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
The InChIKey is KTHNQDYAFDEJKN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O3/c1-23-12-13-24(15-19-7-14-27-16-19)18-22(23)8-10-25(11-9-22)21(26)17-28-20-5-3-2-4-6-20/h2-6,19H,7-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone?
1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone has a molecular weight of 387.52 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone is sourced from PubChem (CID 95195325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).