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

C23H29N3O4 — CID 55742369

IUPAC2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCOCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H29N3O4/c27-22(24-9-3-4-10-25-11-14-29-15-12-25)20-16-18-6-1-2-7-19(18)17-26(20)23(28)21-8-5-13-30-21/h1-2,5-8,13,20H,3-4,9-12,14-17H2,(H,24,27)
InChIKeyBLLZNOQHVLEDPT-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.08
Rot. Bonds7

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

2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55742369) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55742369
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCOCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H29N3O4/c27-22(24-9-3-4-10-25-11-14-29-15-12-25)20-16-18-6-1-2-7-19(18)17-26(20)23(28)21-8-5-13-30-21/h1-2,5-8,13,20H,3-4,9-12,14-17H2,(H,24,27)
InChIKeyBLLZNOQHVLEDPT-UHFFFAOYSA-N
XLogP2.08
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
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
2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55567649
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 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55742369) is 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCCCN1CCOCC1)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BLLZNOQHVLEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-22(24-9-3-4-10-25-11-14-29-15-12-25)20-16-18-6-1-2-7-19(18)17-26(20)23(28)21-8-5-13-30-21/h1-2,5-8,13,20H,3-4,9-12,14-17H2,(H,24,27).
What are the key properties of 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55742369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).