(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one

C14H20N4O — CID 56869213

IUPAC(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H20N4O/c15-13(5-12-6-16-9-17-12)14(19)18-7-10-3-1-2-4-11(10)8-18/h1-2,6,9-11,13H,3-5,7-8,15H2,(H,16,17)/t10-,11+,13-/m0/s1
InChIKeyCWYWEHOQLWGPES-LOWVWBTDSA-N
MW260.34 g/mol
LogP0.70
Rot. Bonds3

About (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one

(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 56869213) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID56869213
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H20N4O/c15-13(5-12-6-16-9-17-12)14(19)18-7-10-3-1-2-4-11(10)8-18/h1-2,6,9-11,13H,3-5,7-8,15H2,(H,16,17)/t10-,11+,13-/m0/s1
InChIKeyCWYWEHOQLWGPES-LOWVWBTDSA-N
XLogP0.70
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one with MolForge

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Related Compounds

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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one (CID 56869213) is (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is CWYWEHOQLWGPES-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H20N4O/c15-13(5-12-6-16-9-17-12)14(19)18-7-10-3-1-2-4-11(10)8-18/h1-2,6,9-11,13H,3-5,7-8,15H2,(H,16,17)/t10-,11+,13-/m0/s1.
What are the key properties of (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one?
(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 260.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 56869213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).