2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one

C22H29N7O4S — CID 122452745

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CCCN(C3=CS(=O)(=O)CC3)C2=O)CC1
InChIInChI=1S/C22H29N7O4S/c1-16-18(3-4-20(24-16)29-15-23-25-26-29)19(30)13-27-10-7-22(8-11-27)6-2-9-28(21(22)31)17-5-12-34(32,33)14-17/h3-4,14-15,19,30H,2,5-13H2,1H3
InChIKeySHDYQROMLXUIKM-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.76
Rot. Bonds5

About 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one

2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 122452745) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID122452745
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CCCN(C3=CS(=O)(=O)CC3)C2=O)CC1
InChIInChI=1S/C22H29N7O4S/c1-16-18(3-4-20(24-16)29-15-23-25-26-29)19(30)13-27-10-7-22(8-11-27)6-2-9-28(21(22)31)17-5-12-34(32,33)14-17/h3-4,14-15,19,30H,2,5-13H2,1H3
InChIKeySHDYQROMLXUIKM-UHFFFAOYSA-N
XLogP0.76
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 122452745) is 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CCCN(C3=CS(=O)(=O)CC3)C2=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is SHDYQROMLXUIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4S/c1-16-18(3-4-20(24-16)29-15-23-25-26-29)19(30)13-27-10-7-22(8-11-27)6-2-9-28(21(22)31)17-5-12-34(32,33)14-17/h3-4,14-15,19,30H,2,5-13H2,1H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 487.59 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 122452745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).