(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol

C29H40N4O3S — CID 123173384

IUPAC(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
SMILES[H]/N=C(\c1ccccc1SC)N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)[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/h4-5,8-9,18-19,21-22,26,30,34-36H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,26?
InChIKeyOVOCAOKENZUBCX-UHZOJURMSA-N
MW524.73 g/mol
LogP4.41
Rot. Bonds6

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

(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol (PubChem CID 123173384) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol.

Molecular Properties

Compound Name(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
PubChem CID123173384
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
SMILES[H]/N=C(\c1ccccc1SC)N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)[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/h4-5,8-9,18-19,21-22,26,30,34-36H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,26?
InChIKeyOVOCAOKENZUBCX-UHZOJURMSA-N
XLogP4.41
TPSA95.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol with MolForge

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Related Compounds

(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
(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
CID 123316448
4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
CID 123755904
6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 169443573
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
8-(hydroxymethyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123173773
4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 123641313
(4-benzylpiperazin-1-yl)-cyclohexylmethanimine
CID 63178264
(2-methylsulfanylphenyl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70768311
4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 123281808
trans-(1S,2S)-2-[(4-phenylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 70691042
2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 67446337

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The IUPAC name of (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol (CID 123173384) is (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol.
What is the SMILES notation for (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The canonical SMILES for (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol is [H]/N=C(\c1ccccc1SC)N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)[C@@H]2CC[C@H]3C2O)CC1.
What is the InChIKey of (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The InChIKey is OVOCAOKENZUBCX-UHZOJURMSA-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/h4-5,8-9,18-19,21-22,26,30,34-36H,2-3,6-7,10-17H2,1H3/b30-27+/t18?,19?,21-,22+,26?.
What are the key properties of (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol has a molecular weight of 524.73 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol is sourced from PubChem (CID 123173384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).