(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H28N4O2 — CID 133129399

IUPAC(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccnc1C)C2
InChIInChI=1S/C19H28N4O2/c1-14(2)6-10-23-17-5-4-16(19(23)25)12-22(13-17)18(24)7-9-21-11-8-20-15(21)3/h6,8,11,16-17H,4-5,7,9-10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyKFROQARDEJVOFP-SJORKVTESA-N
MW344.46 g/mol
LogP2.00
Rot. Bonds5

About (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133129399) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133129399
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccnc1C)C2
InChIInChI=1S/C19H28N4O2/c1-14(2)6-10-23-17-5-4-16(19(23)25)12-22(13-17)18(24)7-9-21-11-8-20-15(21)3/h6,8,11,16-17H,4-5,7,9-10,12-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyKFROQARDEJVOFP-SJORKVTESA-N
XLogP2.00
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133129399) is (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1ccnc1C)C2.
What is the InChIKey of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KFROQARDEJVOFP-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(2)6-10-23-17-5-4-16(19(23)25)12-22(13-17)18(24)7-9-21-11-8-20-15(21)3/h6,8,11,16-17H,4-5,7,9-10,12-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 344.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133129399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).