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

C18H21N3O2 — CID 55611520

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O2/c22-18(16-7-12-21(23)13-8-16)19-9-3-10-20-11-6-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-8,12-13H,3,6,9-11,14H2,(H,19,22)
InChIKeyHJNXTJUVLWZJKH-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.50
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 55611520) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID55611520
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O2/c22-18(16-7-12-21(23)13-8-16)19-9-3-10-20-11-6-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-8,12-13H,3,6,9-11,14H2,(H,19,22)
InChIKeyHJNXTJUVLWZJKH-UHFFFAOYSA-N
XLogP1.50
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
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]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 55611520) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCCCN1CCc2ccccc2C1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is HJNXTJUVLWZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(16-7-12-21(23)13-8-16)19-9-3-10-20-11-6-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-8,12-13H,3,6,9-11,14H2,(H,19,22).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 1.50, 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]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 55611520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).