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

C26H34N4O2 — CID 110141397

IUPAC1-[(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
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1cc(C)cn1
InChIInChI=1S/C26H34N4O2/c1-18-15-27-28(16-18)17-25(32)30-22-14-26(3)23(11-7-8-12-24(26)30)29(19(2)31)21(22)13-20-9-5-4-6-10-20/h4-6,9-10,15-16,21-24H,7-8,11-14,17H2,1-3H3/t21-,22-,23+,24-,26+/m0/s1
InChIKeyOIWQGQZABMDRDZ-TYUWDEHNSA-N
MW434.58 g/mol
LogP3.58
Rot. Bonds4

About 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

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 (PubChem CID 110141397) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110141397
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[(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
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1cc(C)cn1
InChIInChI=1S/C26H34N4O2/c1-18-15-27-28(16-18)17-25(32)30-22-14-26(3)23(11-7-8-12-24(26)30)29(19(2)31)21(22)13-20-9-5-4-6-10-20/h4-6,9-10,15-16,21-24H,7-8,11-14,17H2,1-3H3/t21-,22-,23+,24-,26+/m0/s1
InChIKeyOIWQGQZABMDRDZ-TYUWDEHNSA-N
XLogP3.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,2-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140097
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
CID 129458213
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140107
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140201
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
CID 110140318
1-[(1S,2R,4R,8S,9R)-2-benzyl-9-methyl-11-(1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140094
N-[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]-5-hydroxypyridine-3-carboxamide
CID 110141090
1-[(1S,2S,4R,8S,9R)-2-benzyl-9-methyl-11-(1,3-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110140103
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110141028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1cc(C)cn1.
What is the InChIKey of 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?
The InChIKey is OIWQGQZABMDRDZ-TYUWDEHNSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18-15-27-28(16-18)17-25(32)30-22-14-26(3)23(11-7-8-12-24(26)30)29(19(2)31)21(22)13-20-9-5-4-6-10-20/h4-6,9-10,15-16,21-24H,7-8,11-14,17H2,1-3H3/t21-,22-,23+,24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.58 g/mol, XLogP of 3.58, 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)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).