2-(2,3-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 10438399

IUPAC2-(2,3-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(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1C
InChIInChI=1S/C38H46N4O2/c1-26-10-9-13-33(27(26)2)36(37(43)44)40-21-18-38(19-22-40,29-11-5-4-6-12-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-34-14-7-8-15-35(34)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?
InChIKeyYOJOIMABKIOJRY-AHGCBPHKSA-N
MW590.81 g/mol
LogP7.38
Rot. Bonds8

About 2-(2,3-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-(2,3-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 10438399) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 2-(2,3-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-(2,3-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 CID10438399
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name2-(2,3-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(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1C
InChIInChI=1S/C38H46N4O2/c1-26-10-9-13-33(27(26)2)36(37(43)44)40-21-18-38(19-22-40,29-11-5-4-6-12-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-34-14-7-8-15-35(34)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?
InChIKeyYOJOIMABKIOJRY-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-(2,3-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-(2,3-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-(2,3-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 10438399) is 2-(2,3-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-(2,3-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-(2,3-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(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1C.
What is the InChIKey of 2-(2,3-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 YOJOIMABKIOJRY-AHGCBPHKSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-26-10-9-13-33(27(26)2)36(37(43)44)40-21-18-38(19-22-40,29-11-5-4-6-12-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-34-14-7-8-15-35(34)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?.
What are the key properties of 2-(2,3-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-(2,3-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-(2,3-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 10438399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).