7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

C23H27N3O3 — CID 166721529

IUPAC7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCc1cccc(C2CCN(C(=O)Cn3nc(C(=O)O)c4c3CC3CC43)CC2)c1C
InChIInChI=1S/C23H27N3O3/c1-13-4-3-5-17(14(13)2)15-6-8-25(9-7-15)20(27)12-26-19-11-16-10-18(16)21(19)22(24-26)23(28)29/h3-5,15-16,18H,6-12H2,1-2H3,(H,28,29)
InChIKeyMQUBWSVFPIOWEO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.26
Rot. Bonds4

About 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 166721529) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

Compound Name7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
PubChem CID166721529
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCc1cccc(C2CCN(C(=O)Cn3nc(C(=O)O)c4c3CC3CC43)CC2)c1C
InChIInChI=1S/C23H27N3O3/c1-13-4-3-5-17(14(13)2)15-6-8-25(9-7-15)20(27)12-26-19-11-16-10-18(16)21(19)22(24-26)23(28)29/h3-5,15-16,18H,6-12H2,1-2H3,(H,28,29)
InChIKeyMQUBWSVFPIOWEO-UHFFFAOYSA-N
XLogP3.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2R,4R)-9-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166572766
1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 150057730
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(2R,4R)-9-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166573151
1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 150823269
2-[(2R,4R)-9-[4-(aminomethyl)-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572984
1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(2S)-2-(hydroxymethyl)morpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 151335376
1-[(2R)-4-(2,3-dimethylphenyl)-2-methylpiperazin-1-yl]-2-[(2R,4R)-9-(4-hydroxypiperidine-1-carbonyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166572982
2-[(2R,4R)-9-[(3S,4R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
CID 146405176
1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166572798
1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 167307375
(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 146485259
1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 166573047

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The IUPAC name of 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (CID 166721529) is 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.
What is the SMILES notation for 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The canonical SMILES for 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is Cc1cccc(C2CCN(C(=O)Cn3nc(C(=O)O)c4c3CC3CC43)CC2)c1C.
What is the InChIKey of 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The InChIKey is MQUBWSVFPIOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-4-3-5-17(14(13)2)15-6-8-25(9-7-15)20(27)12-26-19-11-16-10-18(16)21(19)22(24-26)23(28)29/h3-5,15-16,18H,6-12H2,1-2H3,(H,28,29).
What are the key properties of 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 166721529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).