1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol

C26H30N4O4 — CID 162425466

IUPAC1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1
InChIInChI=1S/C26H30N4O4/c1-17(31)26-27-9-10-30(26)12-20-11-25(34-28-20)19-6-3-18(4-7-19)5-8-22-23-14-29(15-24(22)23)13-21(32)16-33-2/h3-4,6-7,9-11,17,21-24,31-32H,12-16H2,1-2H3/t17-,21?,22?,23-,24+/m0/s1
InChIKeyUFPVPIJAGWSQFL-HCJXCOFASA-N
MW462.55 g/mol
LogP2.18
Rot. Bonds8

About 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol

1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol (PubChem CID 162425466) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol
PubChem CID162425466
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1
InChIInChI=1S/C26H30N4O4/c1-17(31)26-27-9-10-30(26)12-20-11-25(34-28-20)19-6-3-18(4-7-19)5-8-22-23-14-29(15-24(22)23)13-21(32)16-33-2/h3-4,6-7,9-11,17,21-24,31-32H,12-16H2,1-2H3/t17-,21?,22?,23-,24+/m0/s1
InChIKeyUFPVPIJAGWSQFL-HCJXCOFASA-N
XLogP2.18
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol (CID 162425466) is 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol is COCC(O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol?
The InChIKey is UFPVPIJAGWSQFL-HCJXCOFASA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17(31)26-27-9-10-30(26)12-20-11-25(34-28-20)19-6-3-18(4-7-19)5-8-22-23-14-29(15-24(22)23)13-21(32)16-33-2/h3-4,6-7,9-11,17,21-24,31-32H,12-16H2,1-2H3/t17-,21?,22?,23-,24+/m0/s1.
What are the key properties of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol?
1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol has a molecular weight of 462.55 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 162425466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).