1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone

C21H23N7O2 — CID 146484849

IUPAC1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone
SMILESO=C(Cc1nn[nH]n1)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C21H23N7O2/c29-18(9-17-23-25-26-24-17)27-7-5-21(6-8-27)10-15(20(21)30)19-14-4-2-1-3-13(14)16-11-22-12-28(16)19/h1-4,11-12,15,19-20,30H,5-10H2,(H,23,24,25,26)/t15-,19+,20+/m0/s1
InChIKeyKWKOMOKSXBZKJT-CWFSZBLJSA-N
MW405.46 g/mol
LogP1.20
Rot. Bonds3

About 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone

1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone (PubChem CID 146484849) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone
PubChem CID146484849
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone
SMILESO=C(Cc1nn[nH]n1)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C21H23N7O2/c29-18(9-17-23-25-26-24-17)27-7-5-21(6-8-27)10-15(20(21)30)19-14-4-2-1-3-13(14)16-11-22-12-28(16)19/h1-4,11-12,15,19-20,30H,5-10H2,(H,23,24,25,26)/t15-,19+,20+/m0/s1
InChIKeyKWKOMOKSXBZKJT-CWFSZBLJSA-N
XLogP1.20
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone with MolForge

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Related Compounds

Acyl piperidine derivative 1
CID 70874141
US10233190, Example 1385
CID 66558379
US10233190, Example 1405
CID 70874605
US10233190, Example 1437
CID 70914219
US10233190, Example 1423
CID 70914358
(7S,8S)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 129282903
1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
CID 129296459
US10233190, Example 1480
CID 70874406
US10233190, Example 1507
CID 70874483
US10233190, Example 1491
CID 70874622
US10233190, Example 1493
CID 70874642
US10233190, Example 1392
CID 70874932

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone (CID 146484849) is 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone is O=C(Cc1nn[nH]n1)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone?
The InChIKey is KWKOMOKSXBZKJT-CWFSZBLJSA-N. The full InChI is InChI=1S/C21H23N7O2/c29-18(9-17-23-25-26-24-17)27-7-5-21(6-8-27)10-15(20(21)30)19-14-4-2-1-3-13(14)16-11-22-12-28(16)19/h1-4,11-12,15,19-20,30H,5-10H2,(H,23,24,25,26)/t15-,19+,20+/m0/s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone?
1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone has a molecular weight of 405.46 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 146484849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).