N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H21N3O3 — CID 119407689

IUPACN-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C18H21N3O3/c19-8-4-9-20-17(22)15-11-13-5-1-2-6-14(13)12-21(15)18(23)16-7-3-10-24-16/h1-3,5-7,10,15H,4,8-9,11-12,19H2,(H,20,22)
InChIKeyHELJQVOQJHLUDR-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.31
Rot. Bonds5

About N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 119407689) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID119407689
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C18H21N3O3/c19-8-4-9-20-17(22)15-11-13-5-1-2-6-14(13)12-21(15)18(23)16-7-3-10-24-16/h1-3,5-7,10,15H,4,8-9,11-12,19H2,(H,20,22)
InChIKeyHELJQVOQJHLUDR-UHFFFAOYSA-N
XLogP1.31
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
2-(furan-2-carbonyl)-N-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55907566
(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100617306
2-(furan-2-carbonyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55969671
N-(2-amino-1-cyclopropylethyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119616217
2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46552086
2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75893989
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 119407689) is N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HELJQVOQJHLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-8-4-9-20-17(22)15-11-13-5-1-2-6-14(13)12-21(15)18(23)16-7-3-10-24-16/h1-3,5-7,10,15H,4,8-9,11-12,19H2,(H,20,22).
What are the key properties of N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 119407689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).