1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

C25H32N4O4 — CID 110141150

IUPAC1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)[nH]n2)c1
InChIInChI=1S/C25H32N4O4/c1-15(30)28-14-16-13-25(2)22(28)7-5-6-8-23(25)29(16)24(31)20-12-19(26-27-20)18-11-17(32-3)9-10-21(18)33-4/h9-12,16,22-23H,5-8,13-14H2,1-4H3,(H,26,27)/t16-,22+,23-,25+/m0/s1
InChIKeyXSZZCJCAYWEXCH-VZYCYIEDSA-N
MW452.56 g/mol
LogP3.49
Rot. Bonds4

About 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (PubChem CID 110141150) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
PubChem CID110141150
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)[nH]n2)c1
InChIInChI=1S/C25H32N4O4/c1-15(30)28-14-16-13-25(2)22(28)7-5-6-8-23(25)29(16)24(31)20-12-19(26-27-20)18-11-17(32-3)9-10-21(18)33-4/h9-12,16,22-23H,5-8,13-14H2,1-4H3,(H,26,27)/t16-,22+,23-,25+/m0/s1
InChIKeyXSZZCJCAYWEXCH-VZYCYIEDSA-N
XLogP3.49
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone with MolForge

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Related Compounds

1-[(1S,4R,9S,10R)-3-[3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141321
1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141277
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
CID 110140228
[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 110076195
[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559476
2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141360
[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121114541
3-(5-cyclohexyl-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117484165
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121023219
1-[(1S,4R,8S,9R)-11-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142041
3-(2,5-dimethoxyphenyl)-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 90546079
3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 46964164

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (CID 110141150) is 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is COc1ccc(OC)c(-c2cc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)[nH]n2)c1.
What is the InChIKey of 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The InChIKey is XSZZCJCAYWEXCH-VZYCYIEDSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-15(30)28-14-16-13-25(2)22(28)7-5-6-8-23(25)29(16)24(31)20-12-19(26-27-20)18-11-17(32-3)9-10-21(18)33-4/h9-12,16,22-23H,5-8,13-14H2,1-4H3,(H,26,27)/t16-,22+,23-,25+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is sourced from PubChem (CID 110141150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).