(1S,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 118148157

IUPAC(1S,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?
InChIKeyBXQPFGHDDQZOTH-ROPGHEMSSA-N
MW508.73 g/mol
LogP4.19
Rot. Bonds6

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

(1S,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 118148157) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is (1S,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(1S,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID118148157
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Name(1S,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?
InChIKeyBXQPFGHDDQZOTH-ROPGHEMSSA-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'}

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

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Related Compounds

Lurasidone Sulfoxide
CID 129011995
Lurasidone metabolite M22
CID 138319986
(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(3H-isoindol-1-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68266282
(1R,2R,6S,7S)-4-[[(1R,2R)-2-[[4-(3H-isoindol-1-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 117691265
(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
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 126724596
(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
(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 130192747
3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 137053436
ethane;molecular hydrogen;(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142992220
N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide
CID 142992222
(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

Frequently Asked Questions

What is the IUPAC name of (1S,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 (1S,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 118148157) is (1S,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 (1S,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 (1S,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 (1S,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-ROPGHEMSSA-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?.
What are the key properties of (1S,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,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 (1S,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 118148157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).