3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

C33H41N5O3S — CID 143830898

IUPAC3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
SMILESCCN(C)Cc1c(C(=O)NSN(C)C)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C33H41N5O3S/c1-5-36(4)20-26-23-13-9-14-25-29(23)38(31(26)32(39)34-42-35(2)3)18-10-17-37-27-19-22(33(40)41)15-16-24(27)28(30(25)37)21-11-7-6-8-12-21/h9,13-16,19,21H,5-8,10-12,17-18,20H2,1-4H3,(H,34,39)(H,40,41)
InChIKeyHCHPQBPWBJZZHG-UHFFFAOYSA-N
MW587.79 g/mol
LogP6.72
Rot. Bonds8

About 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid

3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (PubChem CID 143830898) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
PubChem CID143830898
Molecular FormulaC33H41N5O3S
Molecular Weight587.79 g/mol
Exact Mass587.29
IUPAC Name3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
SMILESCCN(C)Cc1c(C(=O)NSN(C)C)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2
InChIInChI=1S/C33H41N5O3S/c1-5-36(4)20-26-23-13-9-14-25-29(23)38(31(26)32(39)34-42-35(2)3)18-10-17-37-27-19-22(33(40)41)15-16-24(27)28(30(25)37)21-11-7-6-8-12-21/h9,13-16,19,21H,5-8,10-12,17-18,20H2,1-4H3,(H,34,39)(H,40,41)
InChIKeyHCHPQBPWBJZZHG-UHFFFAOYSA-N
XLogP6.72
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;N-(dimethylaminosulfanyl)methanamine
CID 143830852
lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
CID 159499029
ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 143830874
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
13-cyclohexyl-N-(dimethylaminosulfanyl)-6-(3-hydroxypiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;propane
CID 143186616
3-cyclohexyl-16-(1-methylpiperidin-4-yl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-16-(1-methylpiperidin-4-yl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;methyl 3-cyclohexyl-16-piperidin-4-yl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 157273116
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid (CID 143830898) is 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is CCN(C)Cc1c(C(=O)NSN(C)C)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.
What is the InChIKey of 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
The InChIKey is HCHPQBPWBJZZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-5-36(4)20-26-23-13-9-14-25-29(23)38(31(26)32(39)34-42-35(2)3)18-10-17-37-27-19-22(33(40)41)15-16-24(27)28(30(25)37)21-11-7-6-8-12-21/h9,13-16,19,21H,5-8,10-12,17-18,20H2,1-4H3,(H,34,39)(H,40,41).
What are the key properties of 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid?
3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid has a molecular weight of 587.79 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid is sourced from PubChem (CID 143830898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).