(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol

C68H72N16O4 — CID 161335550

IUPAC(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol
SMILES[C-]#[N+]CN1CC[C@@H](O)[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@@H](O)[C@H]([C@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@H]2c3ccccc3-c3cncn32)C1
InChIInChI=1S/4C17H18N4O/c4*1-18-10-20-7-6-16(22)14(9-20)17-13-5-3-2-4-12(13)15-8-19-11-21(15)17/h4*2-5,8,11,14,16-17,22H,6-7,9-10H2/t2*14-,16-,17+;2*14-,16-,17-/m1010/s1
InChIKeyVLZHFGQTZNOMDO-QYXLRYCTSA-N
MW1177.43 g/mol
LogP8.05
Rot. Bonds8

About (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol

(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol (PubChem CID 161335550) has the molecular formula C68H72N16O4 and a molecular weight of 1177.43 g/mol. Its IUPAC name is (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol
PubChem CID161335550
Molecular FormulaC68H72N16O4
Molecular Weight1177.43 g/mol
Exact Mass1176.59
IUPAC Name(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol
SMILES[C-]#[N+]CN1CC[C@@H](O)[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@@H](O)[C@H]([C@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@H]2c3ccccc3-c3cncn32)C1
InChIInChI=1S/4C17H18N4O/c4*1-18-10-20-7-6-16(22)14(9-20)17-13-5-3-2-4-12(13)15-8-19-11-21(15)17/h4*2-5,8,11,14,16-17,22H,6-7,9-10H2/t2*14-,16-,17+;2*14-,16-,17-/m1010/s1
InChIKeyVLZHFGQTZNOMDO-QYXLRYCTSA-N
XLogP8.05
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.43
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol with MolForge

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Related Compounds

trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
1-[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone
CID 129282717
(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-3-ol
CID 129282454
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
CID 129282542
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
(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol
CID 137405937
(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
(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
CID 129283212
trans-(1S,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclobutan-1-ol
CID 129283118
trans-(1R,6R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylcyclohexan-1-ol
CID 137405870

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol (CID 161335550) is (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol is [C-]#[N+]CN1CC[C@@H](O)[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@@H](O)[C@H]([C@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@@H]2c3ccccc3-c3cncn32)C1.[C-]#[N+]CN1CC[C@H](O)[C@@H]([C@H]2c3ccccc3-c3cncn32)C1.
What is the InChIKey of (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol?
The InChIKey is VLZHFGQTZNOMDO-QYXLRYCTSA-N. The full InChI is InChI=1S/4C17H18N4O/c4*1-18-10-20-7-6-16(22)14(9-20)17-13-5-3-2-4-12(13)15-8-19-11-21(15)17/h4*2-5,8,11,14,16-17,22H,6-7,9-10H2/t2*14-,16-,17+;2*14-,16-,17-/m1010/s1.
What are the key properties of (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol?
(3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol has a molecular weight of 1177.43 g/mol, XLogP of 8.05, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3S,4R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol;(3R,4S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(isocyanomethyl)piperidin-4-ol is sourced from PubChem (CID 161335550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).