(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C20H28N2O2 — CID 169442152

IUPAC(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILES[2H]c1nc([2H])c([C@H](C/C=C\CO)/N=C2\C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O)c([2H])c1[2H]
InChIInChI=1S/C20H28N2O2/c1-19(2)15-11-17(19)20(3,24)18(12-15)22-16(8-4-5-10-23)14-7-6-9-21-13-14/h4-7,9,13,15-17,23-24H,8,10-12H2,1-3H3/b5-4-,22-18+/t15-,16+,17-,20-/m1/s1/i6D,7D,9D,13D
InChIKeyLAYJJPHNPQDQQC-UUZRSMKKSA-N
MW332.48 g/mol
LogP3.32
Rot. Bonds5

About (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 169442152) has the molecular formula C20H28N2O2 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID169442152
Molecular FormulaC20H28N2O2
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILES[2H]c1nc([2H])c([C@H](C/C=C\CO)/N=C2\C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O)c([2H])c1[2H]
InChIInChI=1S/C20H28N2O2/c1-19(2)15-11-17(19)20(3,24)18(12-15)22-16(8-4-5-10-23)14-7-6-9-21-13-14/h4-7,9,13,15-17,23-24H,8,10-12H2,1-3H3/b5-4-,22-18+/t15-,16+,17-,20-/m1/s1/i6D,7D,9D,13D
InChIKeyLAYJJPHNPQDQQC-UUZRSMKKSA-N
XLogP3.32
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 169442152) is (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is [2H]c1nc([2H])c([C@H](C/C=C\CO)/N=C2\C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O)c([2H])c1[2H].
What is the InChIKey of (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is LAYJJPHNPQDQQC-UUZRSMKKSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19(2)15-11-17(19)20(3,24)18(12-15)22-16(8-4-5-10-23)14-7-6-9-21-13-14/h4-7,9,13,15-17,23-24H,8,10-12H2,1-3H3/b5-4-,22-18+/t15-,16+,17-,20-/m1/s1/i6D,7D,9D,13D.
What are the key properties of (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 332.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-3-[(Z,1S)-5-hydroxy-1-(2,4,5,6-tetradeuterio-3-pyridinyl)pent-3-enyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 169442152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).