(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol

C18H18N2O — CID 129296529

IUPAC(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol
SMILESO[C@@]12C3CCC(C1C3)[C@@H]2[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C18H18N2O/c21-18-10-5-6-13(14(18)7-10)16(18)17-12-4-2-1-3-11(12)15-8-19-9-20(15)17/h1-4,8-10,13-14,16-17,21H,5-7H2/t10?,13?,14?,16-,17-,18+/m1/s1
InChIKeyJTIHRKKRRLZUNB-PQQOLTGYSA-N
MW278.35 g/mol
LogP2.86
Rot. Bonds1

About (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol

(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol (PubChem CID 129296529) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol
PubChem CID129296529
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol
SMILESO[C@@]12C3CCC(C1C3)[C@@H]2[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C18H18N2O/c21-18-10-5-6-13(14(18)7-10)16(18)17-12-4-2-1-3-11(12)15-8-19-9-20(15)17/h1-4,8-10,13-14,16-17,21H,5-7H2/t10?,13?,14?,16-,17-,18+/m1/s1
InChIKeyJTIHRKKRRLZUNB-PQQOLTGYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol?
The IUPAC name of (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol (CID 129296529) is (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol.
What is the SMILES notation for (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol?
The canonical SMILES for (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol is O[C@@]12C3CCC(C1C3)[C@@H]2[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol?
The InChIKey is JTIHRKKRRLZUNB-PQQOLTGYSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18-10-5-6-13(14(18)7-10)16(18)17-12-4-2-1-3-11(12)15-8-19-9-20(15)17/h1-4,8-10,13-14,16-17,21H,5-7H2/t10?,13?,14?,16-,17-,18+/m1/s1.
What are the key properties of (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol?
(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol has a molecular weight of 278.35 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol is sourced from PubChem (CID 129296529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).