ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C26H33N3O3 — CID 59836215

IUPACethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(Cc2ccc(C)cc2)c2c1CCCC2
InChIInChI=1S/C26H33N3O3/c1-3-32-26(31)22-18-12-13-19(14-18)23(22)27-25(30)24-20-6-4-5-7-21(20)29(28-24)15-17-10-8-16(2)9-11-17/h8-11,18-19,22-23H,3-7,12-15H2,1-2H3,(H,27,30)
InChIKeyCPJIQRVICGKNLP-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.83
Rot. Bonds6

About ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59836215) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59836215
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(Cc2ccc(C)cc2)c2c1CCCC2
InChIInChI=1S/C26H33N3O3/c1-3-32-26(31)22-18-12-13-19(14-18)23(22)27-25(30)24-20-6-4-5-7-21(20)29(28-24)15-17-10-8-16(2)9-11-17/h8-11,18-19,22-23H,3-7,12-15H2,1-2H3,(H,27,30)
InChIKeyCPJIQRVICGKNLP-UHFFFAOYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 59836215) is ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(Cc2ccc(C)cc2)c2c1CCCC2.
What is the InChIKey of ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CPJIQRVICGKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-32-26(31)22-18-12-13-19(14-18)23(22)27-25(30)24-20-6-4-5-7-21(20)29(28-24)15-17-10-8-16(2)9-11-17/h8-11,18-19,22-23H,3-7,12-15H2,1-2H3,(H,27,30).
What are the key properties of ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).