1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C22H28N4O2 — CID 72845664

IUPAC1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C22H28N4O2/c1-15-20(16(2)24-23-15)10-11-21(27)26-13-17-8-9-19(26)14-25(12-17)22(28)18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyHZJLKKGVCZSYOQ-PKOBYXMFSA-N
MW380.49 g/mol
LogP2.72
Rot. Bonds4

About 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 72845664) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID72845664
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C22H28N4O2/c1-15-20(16(2)24-23-15)10-11-21(27)26-13-17-8-9-19(26)14-25(12-17)22(28)18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyHZJLKKGVCZSYOQ-PKOBYXMFSA-N
XLogP2.72
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 72845664) is 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is HZJLKKGVCZSYOQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-20(16(2)24-23-15)10-11-21(27)26-13-17-8-9-19(26)14-25(12-17)22(28)18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).