[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

C36H40N8O — CID 54582108

IUPAC[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C36H40N8O/c1-25-37-32-12-5-6-13-33(32)44(25)31-23-29-14-15-30(24-31)43(29)21-18-36(28-10-3-2-4-11-28)16-19-42(20-17-36)35(45)27-9-7-8-26(22-27)34-38-40-41-39-34/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,38,39,40,41)
InChIKeyKLHAOCSSUHFUMN-UHFFFAOYSA-N
MW600.77 g/mol
LogP5.96
Rot. Bonds7

About [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 54582108) has the molecular formula C36H40N8O and a molecular weight of 600.77 g/mol. Its IUPAC name is [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID54582108
Molecular FormulaC36H40N8O
Molecular Weight600.77 g/mol
Exact Mass600.33
IUPAC Name[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C36H40N8O/c1-25-37-32-12-5-6-13-33(32)44(25)31-23-29-14-15-30(24-31)43(29)21-18-36(28-10-3-2-4-11-28)16-19-42(20-17-36)35(45)27-9-7-8-26(22-27)34-38-40-41-39-34/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,38,39,40,41)
InChIKeyKLHAOCSSUHFUMN-UHFFFAOYSA-N
XLogP5.96
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (CID 54582108) is [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3nn[nH]n3)c2)CC1.
What is the InChIKey of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is KLHAOCSSUHFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O/c1-25-37-32-12-5-6-13-33(32)44(25)31-23-29-14-15-30(24-31)43(29)21-18-36(28-10-3-2-4-11-28)16-19-42(20-17-36)35(45)27-9-7-8-26(22-27)34-38-40-41-39-34/h2-13,22,29-31H,14-21,23-24H2,1H3,(H,38,39,40,41).
What are the key properties of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 600.77 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 54582108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).