2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C26H33N3O3 — CID 126490262

IUPAC2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)C3[C@H]4C[C@@H](C)C[C@@H]5CC4[C@@H]3C5)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C26H33N3O3/c1-14-8-18-10-21-22(9-14)25(23(21)11-18)26(32)27-19-6-4-17(5-7-19)13-29-16(3)20(12-24(30)31)15(2)28-29/h4-7,14,18,21-23,25H,8-13H2,1-3H3,(H,27,32)(H,30,31)/t14-,18+,21?,22-,23-,25?/m0/s1
InChIKeyPXTZPFJGWNIQLI-IDNDXEMISA-N
MW435.57 g/mol
LogP4.43
Rot. Bonds6

About 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 126490262) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID126490262
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)C3[C@H]4C[C@@H](C)C[C@@H]5CC4[C@@H]3C5)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C26H33N3O3/c1-14-8-18-10-21-22(9-14)25(23(21)11-18)26(32)27-19-6-4-17(5-7-19)13-29-16(3)20(12-24(30)31)15(2)28-29/h4-7,14,18,21-23,25H,8-13H2,1-3H3,(H,27,32)(H,30,31)/t14-,18+,21?,22-,23-,25?/m0/s1
InChIKeyPXTZPFJGWNIQLI-IDNDXEMISA-N
XLogP4.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 126490262) is 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)C3[C@H]4C[C@@H](C)C[C@@H]5CC4[C@@H]3C5)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is PXTZPFJGWNIQLI-IDNDXEMISA-N. The full InChI is InChI=1S/C26H33N3O3/c1-14-8-18-10-21-22(9-14)25(23(21)11-18)26(32)27-19-6-4-17(5-7-19)13-29-16(3)20(12-24(30)31)15(2)28-29/h4-7,14,18,21-23,25H,8-13H2,1-3H3,(H,27,32)(H,30,31)/t14-,18+,21?,22-,23-,25?/m0/s1.
What are the key properties of 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 435.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 126490262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).