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

C28H37N5O3 — CID 166572982

IUPAC1-[(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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)CC4)c4c3C[C@H]3C[C@@H]43)[C@H](C)C2)c1C
InChIInChI=1S/C28H37N5O3/c1-17-5-4-6-23(19(17)3)31-11-12-32(18(2)15-31)25(35)16-33-24-14-20-13-22(20)26(24)27(29-33)28(36)30-9-7-21(34)8-10-30/h4-6,18,20-22,34H,7-16H2,1-3H3/t18-,20-,22-/m1/s1
InChIKeyKHCREWKMSHNYHT-SYYKKAFVSA-N
MW491.64 g/mol
LogP2.49
Rot. Bonds4

About 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

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 (PubChem CID 166572982) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID166572982
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-[(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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)CC4)c4c3C[C@H]3C[C@@H]43)[C@H](C)C2)c1C
InChIInChI=1S/C28H37N5O3/c1-17-5-4-6-23(19(17)3)31-11-12-32(18(2)15-31)25(35)16-33-24-14-20-13-22(20)26(24)27(29-33)28(36)30-9-7-21(34)8-10-30/h4-6,18,20-22,34H,7-16H2,1-3H3/t18-,20-,22-/m1/s1
InChIKeyKHCREWKMSHNYHT-SYYKKAFVSA-N
XLogP2.49
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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)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
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-[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-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-hydroxyazepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573046
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
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-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[(3R,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573117
[2-[4-[1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597729
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-[1-[(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-carbonyl]piperidin-4-yl]propan-2-one
CID 163415606
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(5-hydroxy-2-azabicyclo[2.2.2]octane-2-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 146644736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)CC4)c4c3C[C@H]3C[C@@H]43)[C@H](C)C2)c1C.
What is the InChIKey of 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?
The InChIKey is KHCREWKMSHNYHT-SYYKKAFVSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-17-5-4-6-23(19(17)3)31-11-12-32(18(2)15-31)25(35)16-33-24-14-20-13-22(20)26(24)27(29-33)28(36)30-9-7-21(34)8-10-30/h4-6,18,20-22,34H,7-16H2,1-3H3/t18-,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166572982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).