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

C25H31N3O3 — CID 59836478

IUPACethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H31N3O3/c1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21-22H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,22+/m1/s1
InChIKeyYSPUAQBEFUZUOY-MEZULJMPSA-N
MW421.54 g/mol
LogP3.52
Rot. Bonds6

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

ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59836478) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59836478
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H31N3O3/c1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21-22H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,22+/m1/s1
InChIKeyYSPUAQBEFUZUOY-MEZULJMPSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 59836478) is ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YSPUAQBEFUZUOY-MEZULJMPSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-31-25(30)21-17-12-13-18(14-17)22(21)26-24(29)23-19-10-6-7-11-20(19)28(27-23)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21-22H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,22+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59836478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).