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

C23H31N7O3 — CID 122452753

IUPAC3-[9-[2-hydroxy-2-[2-methyl-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(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)CCC1=O
InChIInChI=1S/C23H31N7O3/c1-16-19(4-5-20(16)31)29-11-12-33-23(14-29)7-9-28(10-8-23)13-21(32)18-3-6-22(25-17(18)2)30-15-24-26-27-30/h3,6,15,21,32H,4-5,7-14H2,1-2H3
InChIKeyJTNDBFMMVJAOTB-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.20
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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-one (PubChem CID 122452753) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-one
PubChem CID122452753
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
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]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCOC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)CCC1=O
InChIInChI=1S/C23H31N7O3/c1-16-19(4-5-20(16)31)29-11-12-33-23(14-29)7-9-28(10-8-23)13-21(32)18-3-6-22(25-17(18)2)30-15-24-26-27-30/h3,6,15,21,32H,4-5,7-14H2,1-2H3
InChIKeyJTNDBFMMVJAOTB-UHFFFAOYSA-N
XLogP1.20
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-2-methylcyclopent-2-en-1-one with MolForge

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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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-one (CID 122452753) 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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-one is CC1=C(N2CCOC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2)CCC1=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]-2-methylcyclopent-2-en-1-one?
The InChIKey is JTNDBFMMVJAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-16-19(4-5-20(16)31)29-11-12-33-23(14-29)7-9-28(10-8-23)13-21(32)18-3-6-22(25-17(18)2)30-15-24-26-27-30/h3,6,15,21,32H,4-5,7-14H2,1-2H3.
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]-2-methylcyclopent-2-en-1-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]-2-methylcyclopent-2-en-1-one has a molecular weight of 453.55 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 122452753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).