N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride

C54H83ClN10O4 — CID 159521218

IUPACN-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride
SMILESCN(C)C(=O)Cl.CN(C)C(=O)NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1.NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1
InChIInChI=1S/C27H41N5O2.C24H36N4O.C3H6ClNO/c1-31(2)27(34)28-20-8-9-23-22(15-20)25(30-32(23)21-6-4-3-5-7-21)26(33)29-24-18-11-16-10-17(13-18)14-19(24)12-16;25-18-6-7-21-20(13-18)23(27-28(21)19-4-2-1-3-5-19)24(29)26-22-16-9-14-8-15(11-16)12-17(22)10-14;1-5(2)3(4)6/h16-21,24H,3-15H2,1-2H3,(H,28,34)(H,29,33);14-19,22H,1-13,25H2,(H,26,29);1-2H3
InChIKeyMBUZXBWATQOVEA-UHFFFAOYSA-N
MW971.78 g/mol
LogP8.74
Rot. Bonds7

About N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride

N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride (PubChem CID 159521218) has the molecular formula C54H83ClN10O4 and a molecular weight of 971.78 g/mol. Its IUPAC name is N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride.

Molecular Properties

Compound NameN-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride
PubChem CID159521218
Molecular FormulaC54H83ClN10O4
Molecular Weight971.78 g/mol
Exact Mass970.63
IUPAC NameN-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride
SMILESCN(C)C(=O)Cl.CN(C)C(=O)NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1.NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1
InChIInChI=1S/C27H41N5O2.C24H36N4O.C3H6ClNO/c1-31(2)27(34)28-20-8-9-23-22(15-20)25(30-32(23)21-6-4-3-5-7-21)26(33)29-24-18-11-16-10-17(13-18)14-19(24)12-16;25-18-6-7-21-20(13-18)23(27-28(21)19-4-2-1-3-5-19)24(29)26-22-16-9-14-8-15(11-16)12-17(22)10-14;1-5(2)3(4)6/h16-21,24H,3-15H2,1-2H3,(H,28,34)(H,29,33);14-19,22H,1-13,25H2,(H,26,29);1-2H3
InChIKeyMBUZXBWATQOVEA-UHFFFAOYSA-N
XLogP8.74
TPSA172.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.78
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride?
The IUPAC name of N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride (CID 159521218) is N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride.
What is the SMILES notation for N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride?
The canonical SMILES for N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride is CN(C)C(=O)Cl.CN(C)C(=O)NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1.NC1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1.
What is the InChIKey of N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride?
The InChIKey is MBUZXBWATQOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2.C24H36N4O.C3H6ClNO/c1-31(2)27(34)28-20-8-9-23-22(15-20)25(30-32(23)21-6-4-3-5-7-21)26(33)29-24-18-11-16-10-17(13-18)14-19(24)12-16;25-18-6-7-21-20(13-18)23(27-28(21)19-4-2-1-3-5-19)24(29)26-22-16-9-14-8-15(11-16)12-17(22)10-14;1-5(2)3(4)6/h16-21,24H,3-15H2,1-2H3,(H,28,34)(H,29,33);14-19,22H,1-13,25H2,(H,26,29);1-2H3.
What are the key properties of N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride?
N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride has a molecular weight of 971.78 g/mol, XLogP of 8.74, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-amino-1-cyclohexyl-4,5,6,7-tetrahydroindazole-3-carboxamide;N-(2-adamantyl)-1-cyclohexyl-5-(dimethylcarbamoylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide;N,N-dimethylcarbamoyl chloride is sourced from PubChem (CID 159521218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).