1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone

C25H34N4O — CID 110141395

IUPAC1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2[C@H]3CCCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c1
InChIInChI=1S/C25H34N4O/c1-18-15-26-28(16-18)17-24(30)29-21-14-25(2)22(11-7-8-12-23(25)29)27(3)20(21)13-19-9-5-4-6-10-19/h4-6,9-10,15-16,20-23H,7-8,11-14,17H2,1-3H3/t20-,21-,22+,23-,25+/m0/s1
InChIKeyHPIUHWBZZWDICA-LYVDORBWSA-N
MW406.57 g/mol
LogP3.67
Rot. Bonds4

About 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110141395) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110141395
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2[C@H]3CCCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c1
InChIInChI=1S/C25H34N4O/c1-18-15-26-28(16-18)17-24(30)29-21-14-25(2)22(11-7-8-12-23(25)29)27(3)20(21)13-19-9-5-4-6-10-19/h4-6,9-10,15-16,20-23H,7-8,11-14,17H2,1-3H3/t20-,21-,22+,23-,25+/m0/s1
InChIKeyHPIUHWBZZWDICA-LYVDORBWSA-N
XLogP3.67
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110141395) is 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2[C@H]3CCCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c1.
What is the InChIKey of 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is HPIUHWBZZWDICA-LYVDORBWSA-N. The full InChI is InChI=1S/C25H34N4O/c1-18-15-26-28(16-18)17-24(30)29-21-14-25(2)22(11-7-8-12-23(25)29)27(3)20(21)13-19-9-5-4-6-10-19/h4-6,9-10,15-16,20-23H,7-8,11-14,17H2,1-3H3/t20-,21-,22+,23-,25+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 406.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110141395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).