1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione

C19H28N4O3 — CID 70772137

IUPAC1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H28N4O3/c1-14(2)5-8-22-11-15-3-4-16(22)13-23(12-15)18(25)7-10-21-9-6-17(24)20-19(21)26/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,20,24,26)/t15-,16-/m1/s1
InChIKeyQVDVKNWIFCOISP-HZPDHXFCSA-N
MW360.46 g/mol
LogP0.82
Rot. Bonds5

About 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 70772137) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID70772137
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2
InChIInChI=1S/C19H28N4O3/c1-14(2)5-8-22-11-15-3-4-16(22)13-23(12-15)18(25)7-10-21-9-6-17(24)20-19(21)26/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,20,24,26)/t15-,16-/m1/s1
InChIKeyQVDVKNWIFCOISP-HZPDHXFCSA-N
XLogP0.82
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 70772137) is 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C2.
What is the InChIKey of 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is QVDVKNWIFCOISP-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14(2)5-8-22-11-15-3-4-16(22)13-23(12-15)18(25)7-10-21-9-6-17(24)20-19(21)26/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,20,24,26)/t15-,16-/m1/s1.
What are the key properties of 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70772137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).