(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H28N4O2 — CID 74240646

IUPAC(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C18H28N4O2/c1-4-9-22-15-6-5-14(18(22)24)10-21(11-15)17(23)8-7-16-12(2)13(3)19-20-16/h14-15H,4-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyVPFKYYLXXAORQE-LSDHHAIUSA-N
MW332.45 g/mol
LogP1.82
Rot. Bonds5

About (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74240646) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74240646
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C18H28N4O2/c1-4-9-22-15-6-5-14(18(22)24)10-21(11-15)17(23)8-7-16-12(2)13(3)19-20-16/h14-15H,4-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyVPFKYYLXXAORQE-LSDHHAIUSA-N
XLogP1.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
CID 70711459
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 91833490
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
CID 170502508
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74232082
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97131081
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112360

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74240646) is (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2.
What is the InChIKey of (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VPFKYYLXXAORQE-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-9-22-15-6-5-14(18(22)24)10-21(11-15)17(23)8-7-16-12(2)13(3)19-20-16/h14-15H,4-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 332.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74240646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).