(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol

C16H19N3O — CID 137405937

IUPAC(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol
SMILESCN1CC[C@@H](C2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C16H19N3O/c1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16?/m1/s1
InChIKeyBJKAJKRLDPXUPE-CWSLVUQWSA-N
MW269.35 g/mol
LogP1.77
Rot. Bonds1

About (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol

(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol (PubChem CID 137405937) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol
PubChem CID137405937
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol
SMILESCN1CC[C@@H](C2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C16H19N3O/c1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16?/m1/s1
InChIKeyBJKAJKRLDPXUPE-CWSLVUQWSA-N
XLogP1.77
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
CID 129296462
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 137405648
(3R,4R)-3-hydroxy-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137405669
(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol
CID 129282454
(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
CID 129282491
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
CID 129282542
(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
CID 129283212
1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 161314007
(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282470
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282399
trans-(1R,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylcyclopentan-1-ol
CID 137405749

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol (CID 137405937) is (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol is CN1CC[C@@H](C2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol?
The InChIKey is BJKAJKRLDPXUPE-CWSLVUQWSA-N. The full InChI is InChI=1S/C16H19N3O/c1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16?/m1/s1.
What are the key properties of (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol?
(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol has a molecular weight of 269.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol is sourced from PubChem (CID 137405937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).