(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde

C24H25N5O3 — CID 162425467

IUPAC(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
SMILESC[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(C=O)C[C@@H]34)cc2)on1
InChIInChI=1S/C24H25N5O3/c1-15(31)24-26-8-9-29(24)22(11-25)21-10-23(32-27-21)17-5-2-16(3-6-17)4-7-18-19-12-28(14-30)13-20(18)19/h2-3,5-6,8-10,14-15,18-20,22,31H,11-13,25H2,1H3/t15-,18?,19-,20+,22+/m0/s1
InChIKeyWXIQHFYWYRCGCS-FIMUDJFESA-N
MW431.50 g/mol
LogP1.83
Rot. Bonds6

About (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde

(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde (PubChem CID 162425467) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
PubChem CID162425467
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
SMILESC[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(C=O)C[C@@H]34)cc2)on1
InChIInChI=1S/C24H25N5O3/c1-15(31)24-26-8-9-29(24)22(11-25)21-10-23(32-27-21)17-5-2-16(3-6-17)4-7-18-19-12-28(14-30)13-20(18)19/h2-3,5-6,8-10,14-15,18-20,22,31H,11-13,25H2,1H3/t15-,18?,19-,20+,22+/m0/s1
InChIKeyWXIQHFYWYRCGCS-FIMUDJFESA-N
XLogP1.83
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde with MolForge

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Related Compounds

CID 153592905
CID 153592905
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CID 155294516
CID 155294516
CID 135387213
CID 135387213
CID 135387272
CID 135387272
CID 148012274
CID 148012274
CID 149430001
CID 149430001
CID 149705031
CID 149705031
CID 149901902
CID 149901902
CID 152015931
CID 152015931
CID 153592922
CID 153592922
CID 153592953
CID 153592953

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The IUPAC name of (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde (CID 162425467) is (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde.
What is the SMILES notation for (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The canonical SMILES for (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde is C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(C=O)C[C@@H]34)cc2)on1.
What is the InChIKey of (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The InChIKey is WXIQHFYWYRCGCS-FIMUDJFESA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15(31)24-26-8-9-29(24)22(11-25)21-10-23(32-27-21)17-5-2-16(3-6-17)4-7-18-19-12-28(14-30)13-20(18)19/h2-3,5-6,8-10,14-15,18-20,22,31H,11-13,25H2,1H3/t15-,18?,19-,20+,22+/m0/s1.
What are the key properties of (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde has a molecular weight of 431.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde is sourced from PubChem (CID 162425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).