(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H27N3O3 — CID 98228796

IUPAC(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O3/c1-14-4-3-5-18(10-14)25-9-8-24(12-15(25)2)19(27)13-26-22(28)20-16-6-7-17(11-16)21(20)23(26)29/h3-7,10,15-17,20-21H,8-9,11-13H2,1-2H3/t15-,16-,17-,20-,21+/m0/s1
InChIKeyPVNSPNNSIGWTPP-YRJWVXGYSA-N
MW393.49 g/mol
LogP1.84
Rot. Bonds3

About (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98228796) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98228796
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O3/c1-14-4-3-5-18(10-14)25-9-8-24(12-15(25)2)19(27)13-26-22(28)20-16-6-7-17(11-16)21(20)23(26)29/h3-7,10,15-17,20-21H,8-9,11-13H2,1-2H3/t15-,16-,17-,20-,21+/m0/s1
InChIKeyPVNSPNNSIGWTPP-YRJWVXGYSA-N
XLogP1.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 98177234
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
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5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methylphenyl)methyl]imidazolidin-2-one
CID 20851364
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CID 46295476
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802548
(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149256
(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98228796) is (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)C[C@@H]2C)c1.
What is the InChIKey of (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PVNSPNNSIGWTPP-YRJWVXGYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-4-3-5-18(10-14)25-9-8-24(12-15(25)2)19(27)13-26-22(28)20-16-6-7-17(11-16)21(20)23(26)29/h3-7,10,15-17,20-21H,8-9,11-13H2,1-2H3/t15-,16-,17-,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 393.49 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98228796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).