3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C22H31N5O4 — CID 91909018

IUPAC3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2C(=O)C3(CCOCC3)CC2c2nnnn2C(C)(C)C)c(OC)c1
InChIInChI=1S/C22H31N5O4/c1-21(2,3)27-19(23-24-25-27)17-13-22(8-10-31-11-9-22)20(28)26(17)14-15-6-7-16(29-4)12-18(15)30-5/h6-7,12,17H,8-11,13-14H2,1-5H3
InChIKeyQQPHBMADKZFHNG-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.72
Rot. Bonds5

About 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909018) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909018
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2C(=O)C3(CCOCC3)CC2c2nnnn2C(C)(C)C)c(OC)c1
InChIInChI=1S/C22H31N5O4/c1-21(2,3)27-19(23-24-25-27)17-13-22(8-10-31-11-9-22)20(28)26(17)14-15-6-7-16(29-4)12-18(15)30-5/h6-7,12,17H,8-11,13-14H2,1-5H3
InChIKeyQQPHBMADKZFHNG-UHFFFAOYSA-N
XLogP2.72
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5S,7S)-7-amino-2-[(2,4-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one
CID 58237137
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138642353
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
N-[(2,4-dimethoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 6492077
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 57198271
tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 67641744
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
methyl (5R,9R)-2-[(2,4-dimethoxyphenyl)methyl]-7,7-difluoro-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 67109187
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372
2-(2,4-dimethoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 103849339

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909018) is 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is COc1ccc(CN2C(=O)C3(CCOCC3)CC2c2nnnn2C(C)(C)C)c(OC)c1.
What is the InChIKey of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is QQPHBMADKZFHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-21(2,3)27-19(23-24-25-27)17-13-22(8-10-31-11-9-22)20(28)26(17)14-15-6-7-16(29-4)12-18(15)30-5/h6-7,12,17H,8-11,13-14H2,1-5H3.
What are the key properties of 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 429.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).