N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide

C19H25N3O3 — CID 169440760

IUPACN-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H25N3O3/c20-8-14-2-13-3-15(13)22(14)17(24)16(21-10-23)18-4-11-1-12(5-18)7-19(25,6-11)9-18/h10-16,25H,1-7,9H2,(H,21,23)/t11-,12+,13-,14+,15+,16-,18?,19?/m1/s1
InChIKeyURPJBHZAJUPEGM-MJGWJECVSA-N
MW343.43 g/mol
LogP0.95
Rot. Bonds4

About N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide

N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide (PubChem CID 169440760) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
PubChem CID169440760
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H25N3O3/c20-8-14-2-13-3-15(13)22(14)17(24)16(21-10-23)18-4-11-1-12(5-18)7-19(25,6-11)9-18/h10-16,25H,1-7,9H2,(H,21,23)/t11-,12+,13-,14+,15+,16-,18?,19?/m1/s1
InChIKeyURPJBHZAJUPEGM-MJGWJECVSA-N
XLogP0.95
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide?
The IUPAC name of N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide (CID 169440760) is N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide.
What is the SMILES notation for N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide?
The canonical SMILES for N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide?
The InChIKey is URPJBHZAJUPEGM-MJGWJECVSA-N. The full InChI is InChI=1S/C19H25N3O3/c20-8-14-2-13-3-15(13)22(14)17(24)16(21-10-23)18-4-11-1-12(5-18)7-19(25,6-11)9-18/h10-16,25H,1-7,9H2,(H,21,23)/t11-,12+,13-,14+,15+,16-,18?,19?/m1/s1.
What are the key properties of N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide?
N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide has a molecular weight of 343.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide is sourced from PubChem (CID 169440760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).