(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H40N4O2S — CID 126724752

IUPAC(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[H]/N=C(/c1ccccc1SC)N1CCN(CC2CCCCC2CN2C(=O)C3C(C2=O)[C@@H]2CC[C@@H]3C2)CC1
InChIInChI=1S/C29H40N4O2S/c1-36-24-9-5-4-8-23(24)27(30)32-14-12-31(13-15-32)17-21-6-2-3-7-22(21)18-33-28(34)25-19-10-11-20(16-19)26(25)29(33)35/h4-5,8-9,19-22,25-26,30H,2-3,6-7,10-18H2,1H3/b30-27-/t19-,20-,21?,22?,25?,26?/m1/s1
InChIKeyBXQPFGHDDQZOTH-RZSWBKCKSA-N
MW508.73 g/mol
LogP4.19
Rot. Bonds6

About (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 126724752) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID126724752
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Name(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[H]/N=C(/c1ccccc1SC)N1CCN(CC2CCCCC2CN2C(=O)C3C(C2=O)[C@@H]2CC[C@@H]3C2)CC1
InChIInChI=1S/C29H40N4O2S/c1-36-24-9-5-4-8-23(24)27(30)32-14-12-31(13-15-32)17-21-6-2-3-7-22(21)18-33-28(34)25-19-10-11-20(16-19)26(25)29(33)35/h4-5,8-9,19-22,25-26,30H,2-3,6-7,10-18H2,1H3/b30-27-/t19-,20-,21?,22?,25?,26?/m1/s1
InChIKeyBXQPFGHDDQZOTH-RZSWBKCKSA-N
XLogP4.19
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 54.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 126724752) is (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is [H]/N=C(/c1ccccc1SC)N1CCN(CC2CCCCC2CN2C(=O)C3C(C2=O)[C@@H]2CC[C@@H]3C2)CC1.
What is the InChIKey of (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BXQPFGHDDQZOTH-RZSWBKCKSA-N. The full InChI is InChI=1S/C29H40N4O2S/c1-36-24-9-5-4-8-23(24)27(30)32-14-12-31(13-15-32)17-21-6-2-3-7-22(21)18-33-28(34)25-19-10-11-20(16-19)26(25)29(33)35/h4-5,8-9,19-22,25-26,30H,2-3,6-7,10-18H2,1H3/b30-27-/t19-,20-,21?,22?,25?,26?/m1/s1.
What are the key properties of (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 508.73 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 126724752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).