1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C26H38N4O2 — CID 45159542

IUPAC1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1ccc(CCNC2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cc1
InChIInChI=1S/C26H38N4O2/c1-29(2)26(31)25-23-17-21(27-16-15-19-9-12-22(32-3)13-10-19)11-14-24(23)30(28-25)18-20-7-5-4-6-8-20/h9-10,12-13,20-21,27H,4-8,11,14-18H2,1-3H3
InChIKeyARPXDQZVBUQBNJ-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.86
Rot. Bonds8

About 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45159542) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45159542
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1ccc(CCNC2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cc1
InChIInChI=1S/C26H38N4O2/c1-29(2)26(31)25-23-17-21(27-16-15-19-9-12-22(32-3)13-10-19)11-14-24(23)30(28-25)18-20-7-5-4-6-8-20/h9-10,12-13,20-21,27H,4-8,11,14-18H2,1-3H3
InChIKeyARPXDQZVBUQBNJ-UHFFFAOYSA-N
XLogP3.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45159542) is 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is COc1ccc(CCNC2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is ARPXDQZVBUQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-29(2)26(31)25-23-17-21(27-16-15-19-9-12-22(32-3)13-10-19)11-14-24(23)30(28-25)18-20-7-5-4-6-8-20/h9-10,12-13,20-21,27H,4-8,11,14-18H2,1-3H3.
What are the key properties of 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)ethylamino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45159542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).