ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

C27H41N3O3 — CID 11518164

IUPACethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1
InChIInChI=1S/C27H41N3O3/c1-5-33-24(32)17-11-12-21-20(15-17)22(29-30(21)19-9-7-6-8-10-19)23(31)28-25-26(2,3)18-13-14-27(25,4)16-18/h17-19,25H,5-16H2,1-4H3,(H,28,31)
InChIKeyHPBBARBTIGEOCN-UHFFFAOYSA-N
MW455.64 g/mol
LogP5.00
Rot. Bonds5

About ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 11518164) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID11518164
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Nameethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1
InChIInChI=1S/C27H41N3O3/c1-5-33-24(32)17-11-12-21-20(15-17)22(29-30(21)19-9-7-6-8-10-19)23(31)28-25-26(2,3)18-13-14-27(25,4)16-18/h17-19,25H,5-16H2,1-4H3,(H,28,31)
InChIKeyHPBBARBTIGEOCN-UHFFFAOYSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 11518164) is ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is CCOC(=O)C1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1.
What is the InChIKey of ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is HPBBARBTIGEOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-5-33-24(32)17-11-12-21-20(15-17)22(29-30(21)19-9-7-6-8-10-19)23(31)28-25-26(2,3)18-13-14-27(25,4)16-18/h17-19,25H,5-16H2,1-4H3,(H,28,31).
What are the key properties of ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 455.64 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 ethyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 11518164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).