N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide

C19H23N3O — CID 69422647

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
SMILESCc1ccccc1-c1ccn(C(=O)N[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C19H23N3O/c1-14-4-2-3-5-17(14)16-8-11-22(12-16)19(23)20-18-13-21-9-6-15(18)7-10-21/h2-5,8,11-12,15,18H,6-7,9-10,13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyUJMHNGSWUJLVID-SFHVURJKSA-N
MW309.41 g/mol
LogP3.12
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide (PubChem CID 69422647) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
PubChem CID69422647
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
SMILESCc1ccccc1-c1ccn(C(=O)N[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C19H23N3O/c1-14-4-2-3-5-17(14)16-8-11-22(12-16)19(23)20-18-13-21-9-6-15(18)7-10-21/h2-5,8,11-12,15,18H,6-7,9-10,13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyUJMHNGSWUJLVID-SFHVURJKSA-N
XLogP3.12
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide (CID 69422647) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide is Cc1ccccc1-c1ccn(C(=O)N[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide?
The InChIKey is UJMHNGSWUJLVID-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O/c1-14-4-2-3-5-17(14)16-8-11-22(12-16)19(23)20-18-13-21-9-6-15(18)7-10-21/h2-5,8,11-12,15,18H,6-7,9-10,13H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide is sourced from PubChem (CID 69422647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).