2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid

C38H46N4O2 — CID 10348408

IUPAC2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
SMILESCc1cccc(C)c1C(C(=O)O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C38H46N4O2/c1-26-10-9-11-27(2)35(26)36(37(43)44)40-21-18-38(19-22-40,29-12-5-4-6-13-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-33-14-7-8-15-34(33)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?
InChIKeyPJUZFIMJBIWYQW-AHGCBPHKSA-N
MW590.81 g/mol
LogP7.38
Rot. Bonds8

About 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid

2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid (PubChem CID 10348408) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
PubChem CID10348408
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
SMILESCc1cccc(C)c1C(C(=O)O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C38H46N4O2/c1-26-10-9-11-27(2)35(26)36(37(43)44)40-21-18-38(19-22-40,29-12-5-4-6-13-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-33-14-7-8-15-34(33)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?
InChIKeyPJUZFIMJBIWYQW-AHGCBPHKSA-N
XLogP7.38
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid (CID 10348408) is 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid is Cc1cccc(C)c1C(C(=O)O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?
The InChIKey is PJUZFIMJBIWYQW-AHGCBPHKSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-26-10-9-11-27(2)35(26)36(37(43)44)40-21-18-38(19-22-40,29-12-5-4-6-13-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-33-14-7-8-15-34(33)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?.
What are the key properties of 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?
2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid has a molecular weight of 590.81 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 10348408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).