2-(4-methoxyphenyl)-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

C37H44N4O3 — CID 44573337

IUPAC2-(4-methoxyphenyl)-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
SMILESCOc1ccc(C(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1
InChIInChI=1S/C37H44N4O3/c1-26-38-33-10-6-7-11-34(33)41(26)31-24-29-14-15-30(25-31)40(29)23-20-37(28-8-4-3-5-9-28)18-21-39(22-19-37)35(36(42)43)27-12-16-32(44-2)17-13-27/h3-13,16-17,29-31,35H,14-15,18-25H2,1-2H3,(H,42,43)/t29-,30+,31?,35?
InChIKeyPQQXVQHDJSFGPZ-TZKCEWJXSA-N
MW592.78 g/mol
LogP6.77
Rot. Bonds9

About 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 44573337) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 CID44573337
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC Name2-(4-methoxyphenyl)-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
SMILESCOc1ccc(C(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1
InChIInChI=1S/C37H44N4O3/c1-26-38-33-10-6-7-11-34(33)41(26)31-24-29-14-15-30(25-31)40(29)23-20-37(28-8-4-3-5-9-28)18-21-39(22-19-37)35(36(42)43)27-12-16-32(44-2)17-13-27/h3-13,16-17,29-31,35H,14-15,18-25H2,1-2H3,(H,42,43)/t29-,30+,31?,35?
InChIKeyPQQXVQHDJSFGPZ-TZKCEWJXSA-N
XLogP6.77
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 44573337) is 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc(C(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-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 PQQXVQHDJSFGPZ-TZKCEWJXSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-26-38-33-10-6-7-11-34(33)41(26)31-24-29-14-15-30(25-31)40(29)23-20-37(28-8-4-3-5-9-28)18-21-39(22-19-37)35(36(42)43)27-12-16-32(44-2)17-13-27/h3-13,16-17,29-31,35H,14-15,18-25H2,1-2H3,(H,42,43)/t29-,30+,31?,35?.
What are the key properties of 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 592.78 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-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 44573337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).