1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone

C23H30N4O — CID 110141424

IUPAC1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)Cn1cccn1)[C@H]3Cc1ccccc1
InChIInChI=1S/C23H30N4O/c1-23-15-18-19(14-17-8-3-2-4-9-17)27(22(28)16-26-13-7-12-24-26)21(23)11-6-5-10-20(23)25-18/h2-4,7-9,12-13,18-21,25H,5-6,10-11,14-16H2,1H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyPHTYTUSYHZXTFW-XANJAXJYSA-N
MW378.52 g/mol
LogP3.02
Rot. Bonds4

About 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone

1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone (PubChem CID 110141424) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
PubChem CID110141424
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)Cn1cccn1)[C@H]3Cc1ccccc1
InChIInChI=1S/C23H30N4O/c1-23-15-18-19(14-17-8-3-2-4-9-17)27(22(28)16-26-13-7-12-24-26)21(23)11-6-5-10-20(23)25-18/h2-4,7-9,12-13,18-21,25H,5-6,10-11,14-16H2,1H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyPHTYTUSYHZXTFW-XANJAXJYSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
CID 110141755
tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110090506
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridazin-3-ylmethanone
CID 110140170
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
CID 110140119
(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110138700
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171687422
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984070
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140407
1-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]pyrimidin-2-one
CID 110141195
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
CID 110076181
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone (CID 110141424) is 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone is C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)Cn1cccn1)[C@H]3Cc1ccccc1.
What is the InChIKey of 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone?
The InChIKey is PHTYTUSYHZXTFW-XANJAXJYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-23-15-18-19(14-17-8-3-2-4-9-17)27(22(28)16-26-13-7-12-24-26)21(23)11-6-5-10-20(23)25-18/h2-4,7-9,12-13,18-21,25H,5-6,10-11,14-16H2,1H3/t18-,19-,20-,21+,23-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone?
1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone has a molecular weight of 378.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110141424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).