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

C28H38N6O3 — CID 166572984

IUPAC2-[(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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)(CN)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIInChI=1S/C28H38N6O3/c1-18-4-3-5-22(19(18)2)31-10-12-32(13-11-31)24(35)16-34-23-15-20-14-21(20)25(23)26(30-34)27(36)33-8-6-28(37,17-29)7-9-33/h3-5,20-21,37H,6-17,29H2,1-2H3/t20-,21-/m1/s1
InChIKeyBASGEEXYGVYZFZ-NHCUHLMSSA-N
MW506.65 g/mol
LogP1.43
Rot. Bonds5

About 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

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 (PubChem CID 166572984) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166572984
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name2-[(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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)(CN)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIInChI=1S/C28H38N6O3/c1-18-4-3-5-22(19(18)2)31-10-12-32(13-11-31)24(35)16-34-23-15-20-14-21(20)25(23)26(30-34)27(36)33-8-6-28(37,17-29)7-9-33/h3-5,20-21,37H,6-17,29H2,1-2H3/t20-,21-/m1/s1
InChIKeyBASGEEXYGVYZFZ-NHCUHLMSSA-N
XLogP1.43
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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)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-[(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-[3-[4-(aminomethyl)-4-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573034
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166572949
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-[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
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
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166572849
2-[3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572831
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
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166573039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)(CN)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is BASGEEXYGVYZFZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-18-4-3-5-22(19(18)2)31-10-12-32(13-11-31)24(35)16-34-23-15-20-14-21(20)25(23)26(30-34)27(36)33-8-6-28(37,17-29)7-9-33/h3-5,20-21,37H,6-17,29H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.65 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166572984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).