(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C30H42N4O2S — CID 144854450

IUPAC(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1/C(=N\S)N1CCN(C[C@@H]2CCCC[C@H]2CCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C30H42N4O2S/c1-20-6-2-5-9-25(20)28(31-37)33-16-14-32(15-17-33)19-24-8-4-3-7-21(24)12-13-34-29(35)26-22-10-11-23(18-22)27(26)30(34)36/h2,5-6,9,21-24,26-27,37H,3-4,7-8,10-19H2,1H3/b31-28+/t21-,22-,23+,24-,26+,27-/m0/s1
InChIKeyGZKWVYXXSQCBIO-PNEXJSGCSA-N
MW522.76 g/mol
LogP4.43
Rot. Bonds6

About (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 144854450) has the molecular formula C30H42N4O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID144854450
Molecular FormulaC30H42N4O2S
Molecular Weight522.76 g/mol
Exact Mass522.30
IUPAC Name(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1/C(=N\S)N1CCN(C[C@@H]2CCCC[C@H]2CCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C30H42N4O2S/c1-20-6-2-5-9-25(20)28(31-37)33-16-14-32(15-17-33)19-24-8-4-3-7-21(24)12-13-34-29(35)26-22-10-11-23(18-22)27(26)30(34)36/h2,5-6,9,21-24,26-27,37H,3-4,7-8,10-19H2,1H3/b31-28+/t21-,22-,23+,24-,26+,27-/m0/s1
InChIKeyGZKWVYXXSQCBIO-PNEXJSGCSA-N
XLogP4.43
TPSA56.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 144854450) is (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccccc1/C(=N\S)N1CCN(C[C@@H]2CCCC[C@H]2CCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GZKWVYXXSQCBIO-PNEXJSGCSA-N. The full InChI is InChI=1S/C30H42N4O2S/c1-20-6-2-5-9-25(20)28(31-37)33-16-14-32(15-17-33)19-24-8-4-3-7-21(24)12-13-34-29(35)26-22-10-11-23(18-22)27(26)30(34)36/h2,5-6,9,21-24,26-27,37H,3-4,7-8,10-19H2,1H3/b31-28+/t21-,22-,23+,24-,26+,27-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 522.76 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[2-[(1S,2R)-2-[[4-[(E)-C-(2-methylphenyl)-N-sulfanylcarbonimidoyl]piperazin-1-yl]methyl]cyclohexyl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 144854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).