6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

C21H24N2O5 — CID 119220280

IUPAC6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C21H24N2O5/c24-19(25)10-2-1-5-11-22-20(26)17-13-15-7-3-4-8-16(15)14-23(17)21(27)18-9-6-12-28-18/h3-4,6-9,12,17H,1-2,5,10-11,13-14H2,(H,22,26)(H,24,25)
InChIKeyQJEHEJDJCIULMK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.61
Rot. Bonds8

About 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 119220280) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
PubChem CID119220280
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C21H24N2O5/c24-19(25)10-2-1-5-11-22-20(26)17-13-15-7-3-4-8-16(15)14-23(17)21(27)18-9-6-12-28-18/h3-4,6-9,12,17H,1-2,5,10-11,13-14H2,(H,22,26)(H,24,25)
InChIKeyQJEHEJDJCIULMK-UHFFFAOYSA-N
XLogP2.61
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
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
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
2-(furan-2-carbonyl)-N-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55907566
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100617306
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
4-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]butanoic acid
CID 119170892
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 119220280) is 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The InChIKey is QJEHEJDJCIULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19(25)10-2-1-5-11-22-20(26)17-13-15-7-3-4-8-16(15)14-23(17)21(27)18-9-6-12-28-18/h3-4,6-9,12,17H,1-2,5,10-11,13-14H2,(H,22,26)(H,24,25).
What are the key properties of 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119220280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).