3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one

C22H29N7O4 — CID 121315751

IUPAC3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCOC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)COC1=O
InChIInChI=1S/C22H29N7O4/c1-15-18(12-32-21(15)31)28-9-10-33-22(13-28)5-7-27(8-6-22)11-19(30)17-3-4-20(24-16(17)2)29-14-23-25-26-29/h3-4,14,19,30H,5-13H2,1-2H3
InChIKeyWVRMJKIGUCYMPF-UHFFFAOYSA-N
MW455.52 g/mol
LogP0.40
Rot. Bonds5

About 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one

3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one (PubChem CID 121315751) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
PubChem CID121315751
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Name3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
SMILESCC1=C(N2CCOC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)COC1=O
InChIInChI=1S/C22H29N7O4/c1-15-18(12-32-21(15)31)28-9-10-33-22(13-28)5-7-27(8-6-22)11-19(30)17-3-4-20(24-16(17)2)29-14-23-25-26-29/h3-4,14,19,30H,5-13H2,1-2H3
InChIKeyWVRMJKIGUCYMPF-UHFFFAOYSA-N
XLogP0.40
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one (CID 121315751) is 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one is CC1=C(N2CCOC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)COC1=O.
What is the InChIKey of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
The InChIKey is WVRMJKIGUCYMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-15-18(12-32-21(15)31)28-9-10-33-22(13-28)5-7-27(8-6-22)11-19(30)17-3-4-20(24-16(17)2)29-14-23-25-26-29/h3-4,14,19,30H,5-13H2,1-2H3.
What are the key properties of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one?
3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one has a molecular weight of 455.52 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 121315751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).