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

C36H41N5O2 — CID 54585969

IUPAC3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C36H41N5O2/c1-25-38-32-12-5-6-13-33(32)41(25)31-23-29-14-15-30(24-31)40(29)21-18-36(28-10-3-2-4-11-28)16-19-39(20-17-36)35(43)27-9-7-8-26(22-27)34(37)42/h2-13,22,29-31H,14-21,23-24H2,1H3,(H2,37,42)
InChIKeyYBODQSWROIJMDW-UHFFFAOYSA-N
MW575.76 g/mol
LogP5.88
Rot. Bonds7

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

3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide (PubChem CID 54585969) has the molecular formula C36H41N5O2 and a molecular weight of 575.76 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]benzamide.

Molecular Properties

Compound Name3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
PubChem CID54585969
Molecular FormulaC36H41N5O2
Molecular Weight575.76 g/mol
Exact Mass575.33
IUPAC Name3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C36H41N5O2/c1-25-38-32-12-5-6-13-33(32)41(25)31-23-29-14-15-30(24-31)40(29)21-18-36(28-10-3-2-4-11-28)16-19-39(20-17-36)35(43)27-9-7-8-26(22-27)34(37)42/h2-13,22,29-31H,14-21,23-24H2,1H3,(H2,37,42)
InChIKeyYBODQSWROIJMDW-UHFFFAOYSA-N
XLogP5.88
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.88
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]benzamide?
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]benzamide (CID 54585969) is 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide.
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]benzamide?
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]benzamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=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]benzamide?
The InChIKey is YBODQSWROIJMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2/c1-25-38-32-12-5-6-13-33(32)41(25)31-23-29-14-15-30(24-31)40(29)21-18-36(28-10-3-2-4-11-28)16-19-39(20-17-36)35(43)27-9-7-8-26(22-27)34(37)42/h2-13,22,29-31H,14-21,23-24H2,1H3,(H2,37,42).
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]benzamide?
3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide has a molecular weight of 575.76 g/mol, XLogP of 5.88, 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]benzamide is sourced from PubChem (CID 54585969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).