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

C36H41N5O5S — CID 90718042

IUPAC[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)O)CC1
InChIInChI=1S/C36H41N5O5S/c1-25-37-31-12-6-7-13-32(31)41(25)29-23-27-15-16-28(24-29)40(27)22-19-36(26-9-3-2-4-10-26)17-20-39(21-18-36)34(42)30-11-5-8-14-33(30)47(45,46)38-35(43)44/h2-14,27-29,38H,15-24H2,1H3,(H,43,44)
InChIKeyAUKXLGQUDVIRTD-UHFFFAOYSA-N
MW655.82 g/mol
LogP5.73
Rot. Bonds8

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

[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid (PubChem CID 90718042) has the molecular formula C36H41N5O5S and a molecular weight of 655.82 g/mol. Its IUPAC name is [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
PubChem CID90718042
Molecular FormulaC36H41N5O5S
Molecular Weight655.82 g/mol
Exact Mass655.28
IUPAC Name[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)O)CC1
InChIInChI=1S/C36H41N5O5S/c1-25-37-31-12-6-7-13-32(31)41(25)29-23-27-15-16-28(24-29)40(27)22-19-36(26-9-3-2-4-10-26)17-20-39(21-18-36)34(42)30-11-5-8-14-33(30)47(45,46)38-35(43)44/h2-14,27-29,38H,15-24H2,1H3,(H,43,44)
InChIKeyAUKXLGQUDVIRTD-UHFFFAOYSA-N
XLogP5.73
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid?
The IUPAC name of [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid (CID 90718042) is [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid.
What is the SMILES notation for [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid?
The canonical SMILES for [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)O)CC1.
What is the InChIKey of [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid?
The InChIKey is AUKXLGQUDVIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5S/c1-25-37-31-12-6-7-13-32(31)41(25)29-23-27-15-16-28(24-29)40(27)22-19-36(26-9-3-2-4-10-26)17-20-39(21-18-36)34(42)30-11-5-8-14-33(30)47(45,46)38-35(43)44/h2-14,27-29,38H,15-24H2,1H3,(H,43,44).
What are the key properties of [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid?
[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid has a molecular weight of 655.82 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 90718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).