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

C36H42N4O2 — CID 25256857

IUPAC2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C36H42N4O2/c1-26-37-32-14-8-9-15-33(32)40(26)31-24-29-16-17-30(25-31)39(29)23-20-36(28-12-6-3-7-13-28)18-21-38(22-19-36)34(35(41)42)27-10-4-2-5-11-27/h2-15,29-31,34H,16-25H2,1H3,(H,41,42)/t29-,30+,31?,34?
InChIKeyUHFCAQNLJVXUIU-RNUQGJNHSA-N
MW562.76 g/mol
LogP6.76
Rot. Bonds8

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

2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid (PubChem CID 25256857) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid
PubChem CID25256857
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C36H42N4O2/c1-26-37-32-14-8-9-15-33(32)40(26)31-24-29-16-17-30(25-31)39(29)23-20-36(28-12-6-3-7-13-28)18-21-38(22-19-36)34(35(41)42)27-10-4-2-5-11-27/h2-15,29-31,34H,16-25H2,1H3,(H,41,42)/t29-,30+,31?,34?
InChIKeyUHFCAQNLJVXUIU-RNUQGJNHSA-N
XLogP6.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid (CID 25256857) is 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid?
The InChIKey is UHFCAQNLJVXUIU-RNUQGJNHSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-26-37-32-14-8-9-15-33(32)40(26)31-24-29-16-17-30(25-31)39(29)23-20-36(28-12-6-3-7-13-28)18-21-38(22-19-36)34(35(41)42)27-10-4-2-5-11-27/h2-15,29-31,34H,16-25H2,1H3,(H,41,42)/t29-,30+,31?,34?.
What are the key properties of 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid?
2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid has a molecular weight of 562.76 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 25256857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).