2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C25H32N4O2 — CID 110141043

IUPAC2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n1
InChIInChI=1S/C25H32N4O2/c1-17-12-13-23(30)28(26-17)16-24(31)29-19(14-18-8-5-4-6-9-18)20-15-25(2)21(27(20)3)10-7-11-22(25)29/h4-6,8-9,12-13,19-22H,7,10-11,14-16H2,1-3H3/t19-,20-,21-,22+,25-/m0/s1
InChIKeyUUMGURPUZMDOPH-ZWCDFLAXSA-N
MW420.56 g/mol
LogP2.64
Rot. Bonds4

About 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 110141043) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID110141043
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n1
InChIInChI=1S/C25H32N4O2/c1-17-12-13-23(30)28(26-17)16-24(31)29-19(14-18-8-5-4-6-9-18)20-15-25(2)21(27(20)3)10-7-11-22(25)29/h4-6,8-9,12-13,19-22H,7,10-11,14-16H2,1-3H3/t19-,20-,21-,22+,25-/m0/s1
InChIKeyUUMGURPUZMDOPH-ZWCDFLAXSA-N
XLogP2.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one with MolForge

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Related Compounds

1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 110141476
[(1S,2R,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 110141583
1-[2-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]pyrrolidin-2-one
CID 110140691
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
[(1S,2S,4R,9S,10S)-2-benzyl-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(1-methylimidazol-2-yl)methanone
CID 110140875
1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone
CID 110140665
[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110140762
1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
CID 110140858
2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 164699092
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-[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
N-[2-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]acetamide
CID 110140551

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 110141043) is 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)n1.
What is the InChIKey of 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is UUMGURPUZMDOPH-ZWCDFLAXSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17-12-13-23(30)28(26-17)16-24(31)29-19(14-18-8-5-4-6-9-18)20-15-25(2)21(27(20)3)10-7-11-22(25)29/h4-6,8-9,12-13,19-22H,7,10-11,14-16H2,1-3H3/t19-,20-,21-,22+,25-/m0/s1.
What are the key properties of 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 420.56 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110141043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).