3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one

C22H29N7O3 — CID 122452762

IUPAC3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCOC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CCC1=O
InChIInChI=1S/C22H29N7O3/c1-16-18(3-4-19(16)30)28-10-11-32-22(14-28)6-8-27(9-7-22)13-20(31)17-2-5-21(23-12-17)29-15-24-25-26-29/h2,5,12,15,20,31H,3-4,6-11,13-14H2,1H3/t20-/m0/s1
InChIKeyOFOHLBLDOXACQQ-FQEVSTJZSA-N
MW439.52 g/mol
LogP0.89
Rot. Bonds5

About 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one

3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one (PubChem CID 122452762) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one
PubChem CID122452762
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCOC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CCC1=O
InChIInChI=1S/C22H29N7O3/c1-16-18(3-4-19(16)30)28-10-11-32-22(14-28)6-8-27(9-7-22)13-20(31)17-2-5-21(23-12-17)29-15-24-25-26-29/h2,5,12,15,20,31H,3-4,6-11,13-14H2,1H3/t20-/m0/s1
InChIKeyOFOHLBLDOXACQQ-FQEVSTJZSA-N
XLogP0.89
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one (CID 122452762) is 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one is CC1=C(N2CCOC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CCC1=O.
What is the InChIKey of 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one?
The InChIKey is OFOHLBLDOXACQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-16-18(3-4-19(16)30)28-10-11-32-22(14-28)6-8-27(9-7-22)13-20(31)17-2-5-21(23-12-17)29-15-24-25-26-29/h2,5,12,15,20,31H,3-4,6-11,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one?
3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one has a molecular weight of 439.52 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 122452762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).