3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid

C36H40N4O3 — CID 54583051

IUPAC3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C36H40N4O3/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-36(28-10-3-2-4-11-28)16-19-38(20-17-36)34(41)26-8-7-9-27(22-26)35(42)43/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,42,43)
InChIKeyOJERHTYXNSEIQQ-UHFFFAOYSA-N
MW576.74 g/mol
LogP6.48
Rot. Bonds7

About 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid

3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid (PubChem CID 54583051) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
PubChem CID54583051
Molecular FormulaC36H40N4O3
Molecular Weight576.74 g/mol
Exact Mass576.31
IUPAC Name3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C36H40N4O3/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-36(28-10-3-2-4-11-28)16-19-38(20-17-36)34(41)26-8-7-9-27(22-26)35(42)43/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,42,43)
InChIKeyOJERHTYXNSEIQQ-UHFFFAOYSA-N
XLogP6.48
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid (CID 54583051) is 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid?
The InChIKey is OJERHTYXNSEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-36(28-10-3-2-4-11-28)16-19-38(20-17-36)34(41)26-8-7-9-27(22-26)35(42)43/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,42,43).
What are the key properties of 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid?
3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 576.74 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 54583051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).