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

C26H34N4O4 — CID 110141321

IUPAC1-[(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
SMILESCOc1ccc(OC)c(-c2n[nH]c(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)c2C)c1
InChIInChI=1S/C26H34N4O4/c1-15-23(19-12-18(33-4)10-11-20(19)34-5)27-28-24(15)25(32)29-14-17-13-26(3)21(29)8-6-7-9-22(26)30(17)16(2)31/h10-12,17,21-22H,6-9,13-14H2,1-5H3,(H,27,28)/t17-,21+,22-,26+/m0/s1
InChIKeySWTBFFOVDRCCJY-OFCWLIIESA-N
MW466.58 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 110141321) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110141321
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name1-[(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
SMILESCOc1ccc(OC)c(-c2n[nH]c(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)c2C)c1
InChIInChI=1S/C26H34N4O4/c1-15-23(19-12-18(33-4)10-11-20(19)34-5)27-28-24(15)25(32)29-14-17-13-26(3)21(29)8-6-7-9-22(26)30(17)16(2)31/h10-12,17,21-22H,6-9,13-14H2,1-5H3,(H,27,28)/t17-,21+,22-,26+/m0/s1
InChIKeySWTBFFOVDRCCJY-OFCWLIIESA-N
XLogP3.80
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(-c2n[nH]c(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)c2C)c1.
What is the InChIKey of 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?
The InChIKey is SWTBFFOVDRCCJY-OFCWLIIESA-N. The full InChI is InChI=1S/C26H34N4O4/c1-15-23(19-12-18(33-4)10-11-20(19)34-5)27-28-24(15)25(32)29-14-17-13-26(3)21(29)8-6-7-9-22(26)30(17)16(2)31/h10-12,17,21-22H,6-9,13-14H2,1-5H3,(H,27,28)/t17-,21+,22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.58 g/mol, XLogP of 3.80, 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)-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 is sourced from PubChem (CID 110141321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).