2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide

C26H29N3O — CID 90817438

IUPAC2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc([C@H]2CC3CCN(CC3)C2)nc2ccccc12
InChIInChI=1S/C26H29N3O/c1-2-19-7-3-5-9-23(19)28-26(30)22-16-25(27-24-10-6-4-8-21(22)24)20-15-18-11-13-29(17-20)14-12-18/h3-10,16,18,20H,2,11-15,17H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyAEHOIYKCVGYIAW-FQEVSTJZSA-N
MW399.54 g/mol
LogP5.25
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide

2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide (PubChem CID 90817438) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide
PubChem CID90817438
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc([C@H]2CC3CCN(CC3)C2)nc2ccccc12
InChIInChI=1S/C26H29N3O/c1-2-19-7-3-5-9-23(19)28-26(30)22-16-25(27-24-10-6-4-8-21(22)24)20-15-18-11-13-29(17-20)14-12-18/h3-10,16,18,20H,2,11-15,17H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyAEHOIYKCVGYIAW-FQEVSTJZSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylphenyl)-2-(4-methylpiperidin-1-yl)quinoline-4-carboxamide
CID 91232917
2-cyclopropyl-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
CID 9378561
2-(4-bromophenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 4289589
2-(2,4-dimethylphenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3129381
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
2-cyclopropyl-N-(2-hydroxy-4-methylphenyl)quinoline-4-carboxamide
CID 112796017
2-cyclopropyl-N-(2,4-difluorophenyl)quinoline-4-carboxamide
CID 9209411
2-cyclopentylquinoline-4-carbohydrazide
CID 5270704
2-cyclopropyl-N-methylsulfonylquinoline-4-carboxamide
CID 146154924
N-[4-(cyclopropanecarbonylamino)phenyl]-2-cyclopropylquinoline-4-carboxamide
CID 30456130
N-[(1S)-1-cyanopropyl]-2-cyclopropylquinoline-4-carboxamide
CID 95310623
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide?
The IUPAC name of 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide (CID 90817438) is 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide is CCc1ccccc1NC(=O)c1cc([C@H]2CC3CCN(CC3)C2)nc2ccccc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide?
The InChIKey is AEHOIYKCVGYIAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N3O/c1-2-19-7-3-5-9-23(19)28-26(30)22-16-25(27-24-10-6-4-8-21(22)24)20-15-18-11-13-29(17-20)14-12-18/h3-10,16,18,20H,2,11-15,17H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide?
2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[3.2.2]nonan-3-yl]-N-(2-ethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 90817438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).