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

C21H26ClN7O4 — CID 121315810

IUPAC4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=C(Cl)C(=O)OC1)CCO2
InChIInChI=1S/C21H26ClN7O4/c1-14-15(2-3-18(24-14)29-13-23-25-26-29)17(30)10-27-6-4-21(5-7-27)12-28(8-9-33-21)16-11-32-20(31)19(16)22/h2-3,13,17,30H,4-12H2,1H3
InChIKeyPXGJKROHUIIVBA-UHFFFAOYSA-N
MW475.94 g/mol
LogP0.57
Rot. Bonds5

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

4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (PubChem CID 121315810) has the molecular formula C21H26ClN7O4 and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
PubChem CID121315810
Molecular FormulaC21H26ClN7O4
Molecular Weight475.94 g/mol
Exact Mass475.17
IUPAC Name4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=C(Cl)C(=O)OC1)CCO2
InChIInChI=1S/C21H26ClN7O4/c1-14-15(2-3-18(24-14)29-13-23-25-26-29)17(30)10-27-6-4-21(5-7-27)12-28(8-9-33-21)16-11-32-20(31)19(16)22/h2-3,13,17,30H,4-12H2,1H3
InChIKeyPXGJKROHUIIVBA-UHFFFAOYSA-N
XLogP0.57
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-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 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The IUPAC name of 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (CID 121315810) is 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.
What is the SMILES notation for 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The canonical SMILES for 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is Cc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=C(Cl)C(=O)OC1)CCO2.
What is the InChIKey of 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The InChIKey is PXGJKROHUIIVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O4/c1-14-15(2-3-18(24-14)29-13-23-25-26-29)17(30)10-27-6-4-21(5-7-27)12-28(8-9-33-21)16-11-32-20(31)19(16)22/h2-3,13,17,30H,4-12H2,1H3.
What are the key properties of 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one has a molecular weight of 475.94 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 121315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).