(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol

C16H22N4O3 — CID 10757912

IUPAC(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol
SMILESC[C@@]1(O)C2CN(Cc3ccccc3)CC[C@@]2(O)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H22N4O3/c1-15(22)12-10-20(9-11-5-3-2-4-6-11)8-7-16(12,23)14(21)13(15)18-19-17/h2-6,12-14,21-23H,7-10H2,1H3/t12?,13-,14-,15-,16+/m1/s1
InChIKeyAROMFVWJKSLYGM-ZOSGLXAKSA-N
MW318.38 g/mol
LogP1.04
Rot. Bonds3

About (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol

(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol (PubChem CID 10757912) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol.

Molecular Properties

Compound Name(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol
PubChem CID10757912
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol
SMILESC[C@@]1(O)C2CN(Cc3ccccc3)CC[C@@]2(O)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H22N4O3/c1-15(22)12-10-20(9-11-5-3-2-4-6-11)8-7-16(12,23)14(21)13(15)18-19-17/h2-6,12-14,21-23H,7-10H2,1H3/t12?,13-,14-,15-,16+/m1/s1
InChIKeyAROMFVWJKSLYGM-ZOSGLXAKSA-N
XLogP1.04
TPSA112.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol with MolForge

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Related Compounds

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CID 14612532
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(3R)-3-azido-1-benzylpiperidine
CID 130647613
7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 139788187
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
2-(1-benzyl-4,4-dimethylpiperidin-3-yl)ethanol
CID 117025569
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol?
The IUPAC name of (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol (CID 10757912) is (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol.
What is the SMILES notation for (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol?
The canonical SMILES for (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol is C[C@@]1(O)C2CN(Cc3ccccc3)CC[C@@]2(O)[C@H](O)[C@H]1N=[N+]=[N-].
What is the InChIKey of (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol?
The InChIKey is AROMFVWJKSLYGM-ZOSGLXAKSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-15(22)12-10-20(9-11-5-3-2-4-6-11)8-7-16(12,23)14(21)13(15)18-19-17/h2-6,12-14,21-23H,7-10H2,1H3/t12?,13-,14-,15-,16+/m1/s1.
What are the key properties of (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol?
(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol has a molecular weight of 318.38 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol is sourced from PubChem (CID 10757912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).