N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide

C28H31N4O3- — CID 142838813

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILES[CH2-]N1CCN(C(=O)c2cccc(-c3cccc4cc(C(=O)N[C@H]5CN6CCC5CC6)oc34)c2)CC1
InChIInChI=1S/C28H31N4O3/c1-30-12-14-32(15-13-30)28(34)22-6-2-4-20(16-22)23-7-3-5-21-17-25(35-26(21)23)27(33)29-24-18-31-10-8-19(24)9-11-31/h2-7,16-17,19,24H,1,8-15,18H2,(H,29,33)/q-1/t24-/m0/s1
InChIKeyRGOQLVKQWDDKIP-DEOSSOPVSA-N
MW471.58 g/mol
LogP3.47
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 142838813) has the molecular formula C28H31N4O3- and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID142838813
Molecular FormulaC28H31N4O3-
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILES[CH2-]N1CCN(C(=O)c2cccc(-c3cccc4cc(C(=O)N[C@H]5CN6CCC5CC6)oc34)c2)CC1
InChIInChI=1S/C28H31N4O3/c1-30-12-14-32(15-13-30)28(34)22-6-2-4-20(16-22)23-7-3-5-21-17-25(35-26(21)23)27(33)29-24-18-31-10-8-19(24)9-11-31/h2-7,16-17,19,24H,1,8-15,18H2,(H,29,33)/q-1/t24-/m0/s1
InChIKeyRGOQLVKQWDDKIP-DEOSSOPVSA-N
XLogP3.47
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67313846
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 10236388
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 18182100

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide (CID 142838813) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide is [CH2-]N1CCN(C(=O)c2cccc(-c3cccc4cc(C(=O)N[C@H]5CN6CCC5CC6)oc34)c2)CC1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is RGOQLVKQWDDKIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N4O3/c1-30-12-14-32(15-13-30)28(34)22-6-2-4-20(16-22)23-7-3-5-21-17-25(35-26(21)23)27(33)29-24-18-31-10-8-19(24)9-11-31/h2-7,16-17,19,24H,1,8-15,18H2,(H,29,33)/q-1/t24-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 142838813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).