4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C33H45N3O4S — CID 58098119

IUPAC4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(CS(C)(=O)=O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(n4ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C33H45N3O4S/c1-21-26-17-27(28(21)20-41(2,39)40)31-30(26)32(37)36(33(31)38)19-24-9-4-3-8-23(24)18-34-14-12-25(13-15-34)35-16-11-22-7-5-6-10-29(22)35/h5-7,10-11,16,21,23-28,30-31H,3-4,8-9,12-15,17-20H2,1-2H3/t21?,23-,24-,26?,27?,28?,30?,31?/m0/s1
InChIKeyFRJODHUGJACGQD-OUJQWSFRSA-N
MW579.81 g/mol
LogP4.63
Rot. Bonds7

About 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58098119) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58098119
Molecular FormulaC33H45N3O4S
Molecular Weight579.81 g/mol
Exact Mass579.31
IUPAC Name4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(CS(C)(=O)=O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(n4ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C33H45N3O4S/c1-21-26-17-27(28(21)20-41(2,39)40)31-30(26)32(37)36(33(31)38)19-24-9-4-3-8-23(24)18-34-14-12-25(13-15-34)35-16-11-22-7-5-6-10-29(22)35/h5-7,10-11,16,21,23-28,30-31H,3-4,8-9,12-15,17-20H2,1-2H3/t21?,23-,24-,26?,27?,28?,30?,31?/m0/s1
InChIKeyFRJODHUGJACGQD-OUJQWSFRSA-N
XLogP4.63
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-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 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58098119) is 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC1C(CS(C)(=O)=O)C2CC1C1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCC(n4ccc5ccccc54)CC3)C(=O)C21.
What is the InChIKey of 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FRJODHUGJACGQD-OUJQWSFRSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-21-26-17-27(28(21)20-41(2,39)40)31-30(26)32(37)36(33(31)38)19-24-9-4-3-8-23(24)18-34-14-12-25(13-15-34)35-16-11-22-7-5-6-10-29(22)35/h5-7,10-11,16,21,23-28,30-31H,3-4,8-9,12-15,17-20H2,1-2H3/t21?,23-,24-,26?,27?,28?,30?,31?/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 579.81 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-8-methyl-9-(methylsulfonylmethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58098119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).