N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide

C26H27N3O4S — CID 46904738

IUPACN-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1
InChIInChI=1S/C26H27N3O4S/c1-34(31,32)22-9-6-18(7-10-22)23-14-20-8-11-25(29(20)17-21-5-3-13-33-21)24(23)16-28-26(30)19-4-2-12-27-15-19/h2-7,9-10,12-13,15,20,25H,8,11,14,16-17H2,1H3,(H,28,30)/t20-,25+/m0/s1
InChIKeyDMVJOJIIWMEATI-NBGIEHNGSA-N
MW477.59 g/mol
LogP3.70
Rot. Bonds7

About N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide

N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 46904738) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide
PubChem CID46904738
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1
InChIInChI=1S/C26H27N3O4S/c1-34(31,32)22-9-6-18(7-10-22)23-14-20-8-11-25(29(20)17-21-5-3-13-33-21)24(23)16-28-26(30)19-4-2-12-27-15-19/h2-7,9-10,12-13,15,20,25H,8,11,14,16-17H2,1H3,(H,28,30)/t20-,25+/m0/s1
InChIKeyDMVJOJIIWMEATI-NBGIEHNGSA-N
XLogP3.70
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide (CID 46904738) is N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1.
What is the InChIKey of N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is DMVJOJIIWMEATI-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-34(31,32)22-9-6-18(7-10-22)23-14-20-8-11-25(29(20)17-21-5-3-13-33-21)24(23)16-28-26(30)19-4-2-12-27-15-19/h2-7,9-10,12-13,15,20,25H,8,11,14,16-17H2,1H3,(H,28,30)/t20-,25+/m0/s1.
What are the key properties of N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46904738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).