3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one

C22H30N8O4 — CID 130466458

IUPAC3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCOC3(CCN(CC(O)c4ncc(-n5cnnn5)nc4C)CC3)CC2)COC1=O
InChIInChI=1S/C22H30N8O4/c1-15-17(13-33-21(15)32)29-8-5-22(34-10-9-29)3-6-28(7-4-22)12-18(31)20-16(2)25-19(11-23-20)30-14-24-26-27-30/h11,14,18,31H,3-10,12-13H2,1-2H3
InChIKeyATQKITROZRBQDY-UHFFFAOYSA-N
MW470.53 g/mol
LogP0.18
Rot. Bonds5

About 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one

3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one (PubChem CID 130466458) has the molecular formula C22H30N8O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one
PubChem CID130466458
Molecular FormulaC22H30N8O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCOC3(CCN(CC(O)c4ncc(-n5cnnn5)nc4C)CC3)CC2)COC1=O
InChIInChI=1S/C22H30N8O4/c1-15-17(13-33-21(15)32)29-8-5-22(34-10-9-29)3-6-28(7-4-22)12-18(31)20-16(2)25-19(11-23-20)30-14-24-26-27-30/h11,14,18,31H,3-10,12-13H2,1-2H3
InChIKeyATQKITROZRBQDY-UHFFFAOYSA-N
XLogP0.18
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

3-[9-[(2R)-2-hydroxy-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 118197048
3-[9-[2-hydroxy-2-[5-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 122668709
3-[55-[2-hydroxy-2-[6-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,55-diazaspiro[5.51]heptapentacontan-3-yl]-4-methyl-2H-furan-5-one
CID 118197335
7-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,7-diazaspiro[3.5]nonan-3-one
CID 121345140
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180
8-[2-hydroxy-2-[2-methoxy-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 90461601
3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
CID 118196885
3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
CID 139303647
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
CID 122454048
9-[2-hydroxy-2-[5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-2'-one
CID 135184243

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one (CID 130466458) is 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one is CC1=C(N2CCOC3(CCN(CC(O)c4ncc(-n5cnnn5)nc4C)CC3)CC2)COC1=O.
What is the InChIKey of 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one?
The InChIKey is ATQKITROZRBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O4/c1-15-17(13-33-21(15)32)29-8-5-22(34-10-9-29)3-6-28(7-4-22)12-18(31)20-16(2)25-19(11-23-20)30-14-24-26-27-30/h11,14,18,31H,3-10,12-13H2,1-2H3.
What are the key properties of 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one?
3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one has a molecular weight of 470.53 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxy-2-[3-methyl-5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 130466458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).