(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid

C21H23N3O3 — CID 146484848

IUPAC(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(C1)C21C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@@H]1O
InChIInChI=1S/C21H23N3O3/c25-19-16(7-21(19)12-5-6-13(21)10-23(9-12)20(26)27)18-15-4-2-1-3-14(15)17-8-22-11-24(17)18/h1-4,8,11-13,16,18-19,25H,5-7,9-10H2,(H,26,27)/t12?,13?,16-,18+,19-,21?/m0/s1
InChIKeyYCDHJQPBZMDKJL-CAQDBUAESA-N
MW365.43 g/mol
LogP2.84
Rot. Bonds1

About (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid

(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid (PubChem CID 146484848) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
PubChem CID146484848
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
SMILESO=C(O)N1CC2CCC(C1)C21C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@@H]1O
InChIInChI=1S/C21H23N3O3/c25-19-16(7-21(19)12-5-6-13(21)10-23(9-12)20(26)27)18-15-4-2-1-3-14(15)17-8-22-11-24(17)18/h1-4,8,11-13,16,18-19,25H,5-7,9-10H2,(H,26,27)/t12?,13?,16-,18+,19-,21?/m0/s1
InChIKeyYCDHJQPBZMDKJL-CAQDBUAESA-N
XLogP2.84
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid with MolForge

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Related Compounds

4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol
CID 175864646
tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate
CID 137387145
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
CID 146484794
(3S,4S)-4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylic acid
CID 137405946
trans-(1S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclobutan-1-ol
CID 129283118
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
1-[(3R,4R)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
CID 129296462
1-[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone
CID 129282717

Frequently Asked Questions

What is the IUPAC name of (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid (CID 146484848) is (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid is O=C(O)N1CC2CCC(C1)C21C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@@H]1O.
What is the InChIKey of (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is YCDHJQPBZMDKJL-CAQDBUAESA-N. The full InChI is InChI=1S/C21H23N3O3/c25-19-16(7-21(19)12-5-6-13(21)10-23(9-12)20(26)27)18-15-4-2-1-3-14(15)17-8-22-11-24(17)18/h1-4,8,11-13,16,18-19,25H,5-7,9-10H2,(H,26,27)/t12?,13?,16-,18+,19-,21?/m0/s1.
What are the key properties of (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid?
(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 146484848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).