(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C30H33N3O4 — CID 68506892

IUPAC(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C)cc2)CCCC3C(=O)N[C@H]2C3CCC(C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C30H33N3O4/c1-17-6-8-18(9-7-17)28-23-4-3-5-24(27(23)32-33(28)21-12-14-22(37-2)15-13-21)29(34)31-26-20-11-10-19(16-20)25(26)30(35)36/h6-9,12-15,19-20,24-26H,3-5,10-11,16H2,1-2H3,(H,31,34)(H,35,36)/t19?,20?,24?,25-,26-/m0/s1
InChIKeyJJGFUPUQNOFARW-JFOUEQLDSA-N
MW499.61 g/mol
LogP4.89
Rot. Bonds6

About (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68506892) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68506892
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C)cc2)CCCC3C(=O)N[C@H]2C3CCC(C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C30H33N3O4/c1-17-6-8-18(9-7-17)28-23-4-3-5-24(27(23)32-33(28)21-12-14-22(37-2)15-13-21)29(34)31-26-20-11-10-19(16-20)25(26)30(35)36/h6-9,12-15,19-20,24-26H,3-5,10-11,16H2,1-2H3,(H,31,34)(H,35,36)/t19?,20?,24?,25-,26-/m0/s1
InChIKeyJJGFUPUQNOFARW-JFOUEQLDSA-N
XLogP4.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 68506892) is (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(-n2nc3c(c2-c2ccc(C)cc2)CCCC3C(=O)N[C@H]2C3CCC(C3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JJGFUPUQNOFARW-JFOUEQLDSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-17-6-8-18(9-7-17)28-23-4-3-5-24(27(23)32-33(28)21-12-14-22(37-2)15-13-21)29(34)31-26-20-11-10-19(16-20)25(26)30(35)36/h6-9,12-15,19-20,24-26H,3-5,10-11,16H2,1-2H3,(H,31,34)(H,35,36)/t19?,20?,24?,25-,26-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68506892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).