ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate

C27H33N3O3 — CID 59836397

IUPACethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCCOC(=O)C1CCc2c(C(=O)NC34CC5CC(CC3C5)C4)nn(Cc3ccccc3)c2C1
InChIInChI=1S/C27H33N3O3/c1-2-33-26(32)20-8-9-22-23(13-20)30(16-17-6-4-3-5-7-17)29-24(22)25(31)28-27-14-18-10-19(15-27)12-21(27)11-18/h3-7,18-21H,2,8-16H2,1H3,(H,28,31)
InChIKeyLSJCZGPKNWDJPZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.91
Rot. Bonds6

About ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate

ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 59836397) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID59836397
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCCOC(=O)C1CCc2c(C(=O)NC34CC5CC(CC3C5)C4)nn(Cc3ccccc3)c2C1
InChIInChI=1S/C27H33N3O3/c1-2-33-26(32)20-8-9-22-23(13-20)30(16-17-6-4-3-5-7-17)29-24(22)25(31)28-27-14-18-10-19(15-27)12-21(27)11-18/h3-7,18-21H,2,8-16H2,1H3,(H,28,31)
InChIKeyLSJCZGPKNWDJPZ-UHFFFAOYSA-N
XLogP3.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.91
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-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 59836397) is ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate is CCOC(=O)C1CCc2c(C(=O)NC34CC5CC(CC3C5)C4)nn(Cc3ccccc3)c2C1.
What is the InChIKey of ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is LSJCZGPKNWDJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-33-26(32)20-8-9-22-23(13-20)30(16-17-6-4-3-5-7-17)29-24(22)25(31)28-27-14-18-10-19(15-27)12-21(27)11-18/h3-7,18-21H,2,8-16H2,1H3,(H,28,31).
What are the key properties of ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
ethyl 1-benzyl-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.91, 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-(3-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 59836397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).