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

C29H40N6O2 — CID 166573151

IUPAC1-[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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIInChI=1S/C29H40N6O2/c1-18-7-6-8-24(21(18)4)32-9-11-33(12-10-32)26(36)17-35-25-14-22-13-23(22)27(25)28(30-35)29(37)34-15-19(2)31(5)20(3)16-34/h6-8,19-20,22-23H,9-17H2,1-5H3/t19-,20+,22-,23-/m1/s1
InChIKeyVQCKWBKIMNULST-IRMYBRCSSA-N
MW504.68 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 166573151) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166573151
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name1-[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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIInChI=1S/C29H40N6O2/c1-18-7-6-8-24(21(18)4)32-9-11-33(12-10-32)26(36)17-35-25-14-22-13-23(22)27(25)28(30-35)29(37)34-15-19(2)31(5)20(3)16-34/h6-8,19-20,22-23H,9-17H2,1-5H3/t19-,20+,22-,23-/m1/s1
InChIKeyVQCKWBKIMNULST-IRMYBRCSSA-N
XLogP2.67
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)c4c3C[C@H]3C[C@@H]43)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is VQCKWBKIMNULST-IRMYBRCSSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-18-7-6-8-24(21(18)4)32-9-11-33(12-10-32)26(36)17-35-25-14-22-13-23(22)27(25)28(30-35)29(37)34-15-19(2)31(5)20(3)16-34/h6-8,19-20,22-23H,9-17H2,1-5H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.68 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166573151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).