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

C24H33N7O2 — CID 118196885

IUPAC3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4C)CC3)CC2)CCC1=O
InChIInChI=1S/C24H33N7O2/c1-17-20(4-5-21(17)32)30-13-9-24(10-14-30)7-11-29(12-8-24)15-22(33)19-3-6-23(26-18(19)2)31-16-25-27-28-31/h3,6,16,22,33H,4-5,7-15H2,1-2H3/t22-/m1/s1
InChIKeyAHDJBTWCRJVPAN-JOCHJYFZSA-N
MW451.58 g/mol
LogP2.21
Rot. Bonds5

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

3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one (PubChem CID 118196885) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
PubChem CID118196885
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4C)CC3)CC2)CCC1=O
InChIInChI=1S/C24H33N7O2/c1-17-20(4-5-21(17)32)30-13-9-24(10-14-30)7-11-29(12-8-24)15-22(33)19-3-6-23(26-18(19)2)31-16-25-27-28-31/h3,6,16,22,33H,4-5,7-15H2,1-2H3/t22-/m1/s1
InChIKeyAHDJBTWCRJVPAN-JOCHJYFZSA-N
XLogP2.21
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 121313971
US10513518, Example 28
CID 122452777
US10513518, Example 30
CID 122452778
US9850245, Example 22A
CID 121315751
US9850245, Example 19B
CID 121315809
US9850245, Example 25A
CID 121315810
US9850245, Example 20A
CID 121315816
US9850245, Example 39
CID 121315825
US9850245, Example 19A
CID 121315826
US9850245, Example 6B
CID 121315874
US9850245, Example 2A
CID 121315907
US10513518, Example 44
CID 122452740

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one (CID 118196885) is 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one is CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4C)CC3)CC2)CCC1=O.
What is the InChIKey of 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one?
The InChIKey is AHDJBTWCRJVPAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-17-20(4-5-21(17)32)30-13-9-24(10-14-30)7-11-29(12-8-24)15-22(33)19-3-6-23(26-18(19)2)31-16-25-27-28-31/h3,6,16,22,33H,4-5,7-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one?
3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one has a molecular weight of 451.58 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 118196885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).