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

C28H29N3O3S — CID 46904740

IUPACN-[[(1R,5S)-8-benzyl-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)N3Cc2ccccc2)cc1
InChIInChI=1S/C28H29N3O3S/c1-35(33,34)24-12-9-21(10-13-24)25-16-23-11-14-27(31(23)19-20-6-3-2-4-7-20)26(25)18-30-28(32)22-8-5-15-29-17-22/h2-10,12-13,15,17,23,27H,11,14,16,18-19H2,1H3,(H,30,32)/t23-,27+/m0/s1
InChIKeyUDYBWFADOBICAZ-WNCULLNHSA-N
MW487.63 g/mol
LogP4.11
Rot. Bonds7

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

N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 46904740) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide
PubChem CID46904740
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-[[(1R,5S)-8-benzyl-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)N3Cc2ccccc2)cc1
InChIInChI=1S/C28H29N3O3S/c1-35(33,34)24-12-9-21(10-13-24)25-16-23-11-14-27(31(23)19-20-6-3-2-4-7-20)26(25)18-30-28(32)22-8-5-15-29-17-22/h2-10,12-13,15,17,23,27H,11,14,16,18-19H2,1H3,(H,30,32)/t23-,27+/m0/s1
InChIKeyUDYBWFADOBICAZ-WNCULLNHSA-N
XLogP4.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-benzyl-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-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide (CID 46904740) is N-[[(1R,5S)-8-benzyl-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-benzyl-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-benzyl-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)N3Cc2ccccc2)cc1.
What is the InChIKey of N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is UDYBWFADOBICAZ-WNCULLNHSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-35(33,34)24-12-9-21(10-13-24)25-16-23-11-14-27(31(23)19-20-6-3-2-4-7-20)26(25)18-30-28(32)22-8-5-15-29-17-22/h2-10,12-13,15,17,23,27H,11,14,16,18-19H2,1H3,(H,30,32)/t23-,27+/m0/s1.
What are the key properties of N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide?
N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-benzyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-en-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46904740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).