(1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H40N4O3S — CID 118148155

IUPAC(1S,7R)-10-hydroxy-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]3C2O)CC1
InChIInChI=1S/C29H40N4O3S/c1-37-23-9-5-4-8-20(23)27(30)32-14-12-31(13-15-32)16-18-6-2-3-7-19(18)17-33-28(35)24-21-10-11-22(26(21)34)25(24)29(33)36/h4-5,8-9,18-19,21-22,24-26,30,34H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,24?,25?,26?
InChIKeyPFGULJHMJODBDT-QJEDSTRLSA-N
MW524.73 g/mol
LogP3.16
Rot. Bonds6

About (1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 118148155) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is (1S,7R)-10-hydroxy-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(1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID118148155
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name(1S,7R)-10-hydroxy-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]3C2O)CC1
InChIInChI=1S/C29H40N4O3S/c1-37-23-9-5-4-8-20(23)27(30)32-14-12-31(13-15-32)16-18-6-2-3-7-19(18)17-33-28(35)24-21-10-11-22(26(21)34)25(24)29(33)36/h4-5,8-9,18-19,21-22,24-26,30,34H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,24?,25?,26?
InChIKeyPFGULJHMJODBDT-QJEDSTRLSA-N
XLogP3.16
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S,7R)-10-hydroxy-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 (1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 118148155) is (1S,7R)-10-hydroxy-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 (1S,7R)-10-hydroxy-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 (1S,7R)-10-hydroxy-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]3C2O)CC1.
What is the InChIKey of (1S,7R)-10-hydroxy-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 PFGULJHMJODBDT-QJEDSTRLSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-37-23-9-5-4-8-20(23)27(30)32-14-12-31(13-15-32)16-18-6-2-3-7-19(18)17-33-28(35)24-21-10-11-22(26(21)34)25(24)29(33)36/h4-5,8-9,18-19,21-22,24-26,30,34H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,24?,25?,26?.
What are the key properties of (1S,7R)-10-hydroxy-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,7R)-10-hydroxy-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 524.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-10-hydroxy-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 118148155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).