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

C28H37N3O3 — CID 59836258

IUPACethyl 1-benzyl-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)nn2Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O3/c1-5-34-25(33)19-11-12-22-21(15-19)23(30-31(22)17-18-9-7-6-8-10-18)24(32)29-26-27(2,3)20-13-14-28(26,4)16-20/h6-10,19-20,26H,5,11-17H2,1-4H3,(H,29,32)
InChIKeyHJZVXGYENGDSMH-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.54
Rot. Bonds6

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

ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 59836258) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID59836258
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Nameethyl 1-benzyl-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)nn2Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O3/c1-5-34-25(33)19-11-12-22-21(15-19)23(30-31(22)17-18-9-7-6-8-10-18)24(32)29-26-27(2,3)20-13-14-28(26,4)16-20/h6-10,19-20,26H,5,11-17H2,1-4H3,(H,29,32)
InChIKeyHJZVXGYENGDSMH-UHFFFAOYSA-N
XLogP4.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-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-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 59836258) is ethyl 1-benzyl-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-benzyl-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-benzyl-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)nn2Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is HJZVXGYENGDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-5-34-25(33)19-11-12-22-21(15-19)23(30-31(22)17-18-9-7-6-8-10-18)24(32)29-26-27(2,3)20-13-14-28(26,4)16-20/h6-10,19-20,26H,5,11-17H2,1-4H3,(H,29,32).
What are the key properties of ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 59836258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).