propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate

C28H41N3O3 — CID 59836336

IUPACpropan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCC(C)OC(=O)C1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1
InChIInChI=1S/C28H41N3O3/c1-16(2)34-28(33)19-8-9-24-23(15-19)26(30-31(24)22-6-4-3-5-7-22)27(32)29-25-20-11-17-10-18(13-20)14-21(25)12-17/h16-22,25H,3-15H2,1-2H3,(H,29,32)
InChIKeyAWBPALBTUDQPRE-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.00
Rot. Bonds5

About propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate

propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 59836336) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID59836336
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Namepropan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCC(C)OC(=O)C1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1
InChIInChI=1S/C28H41N3O3/c1-16(2)34-28(33)19-8-9-24-23(15-19)26(30-31(24)22-6-4-3-5-7-22)27(32)29-25-20-11-17-10-18(13-20)14-21(25)12-17/h16-22,25H,3-15H2,1-2H3,(H,29,32)
InChIKeyAWBPALBTUDQPRE-UHFFFAOYSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 59836336) is propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate is CC(C)OC(=O)C1CCc2c(c(C(=O)NC3C4CC5CC(C4)CC3C5)nn2C2CCCCC2)C1.
What is the InChIKey of propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is AWBPALBTUDQPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-16(2)34-28(33)19-8-9-24-23(15-19)26(30-31(24)22-6-4-3-5-7-22)27(32)29-25-20-11-17-10-18(13-20)14-21(25)12-17/h16-22,25H,3-15H2,1-2H3,(H,29,32).
What are the key properties of propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-adamantylcarbamoyl)-1-cyclohexyl-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 59836336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).