N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide

C22H23N3O — CID 37094959

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O/c26-22(21-11-10-18-7-3-4-9-20(18)24-21)23-13-5-14-25-15-12-17-6-1-2-8-19(17)16-25/h1-4,6-11H,5,12-16H2,(H,23,26)
InChIKeyOYWQKGPUKSCSPE-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.41
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide (PubChem CID 37094959) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide
PubChem CID37094959
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O/c26-22(21-11-10-18-7-3-4-9-20(18)24-21)23-13-5-14-25-15-12-17-6-1-2-8-19(17)16-25/h1-4,6-11H,5,12-16H2,(H,23,26)
InChIKeyOYWQKGPUKSCSPE-UHFFFAOYSA-N
XLogP3.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-2-carboxamide
CID 51073449
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395
N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]quinoline-2-carboxamide
CID 9472411
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide (CID 37094959) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide is O=C(NCCCN1CCc2ccccc2C1)c1ccc2ccccc2n1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide?
The InChIKey is OYWQKGPUKSCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c26-22(21-11-10-18-7-3-4-9-20(18)24-21)23-13-5-14-25-15-12-17-6-1-2-8-19(17)16-25/h1-4,6-11H,5,12-16H2,(H,23,26).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide is sourced from PubChem (CID 37094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).