N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C26H31N3O3 — CID 70854676

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)C(=O)Nc1cccc(-c2cccc3c2OC(C(=O)N[C@H]2CN4CCC2CC4)C3)c1
InChIInChI=1S/C26H31N3O3/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29/h3-8,13,16-17,22-23H,9-12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t22-,23?/m0/s1
InChIKeyBZTGKWZABCUMBR-NQCNTLBGSA-N
MW433.55 g/mol
LogP3.46
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 70854676) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID70854676
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)C(=O)Nc1cccc(-c2cccc3c2OC(C(=O)N[C@H]2CN4CCC2CC4)C3)c1
InChIInChI=1S/C26H31N3O3/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29/h3-8,13,16-17,22-23H,9-12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t22-,23?/m0/s1
InChIKeyBZTGKWZABCUMBR-NQCNTLBGSA-N
XLogP3.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24711366
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide
CID 47265687
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47026541

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 70854676) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CC(C)C(=O)Nc1cccc(-c2cccc3c2OC(C(=O)N[C@H]2CN4CCC2CC4)C3)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is BZTGKWZABCUMBR-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29/h3-8,13,16-17,22-23H,9-12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t22-,23?/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70854676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).