N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide

C20H21NO4 — CID 95132328

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)o1
InChIInChI=1S/C20H21NO4/c1-20(2,23)11-9-15-7-8-17(25-15)19(22)21-13-18-16-6-4-3-5-14(16)10-12-24-18/h3-8,18,23H,10,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyVDIKSVPQXUHMNH-GOSISDBHSA-N
MW339.39 g/mol
LogP2.45
Rot. Bonds3

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide (PubChem CID 95132328) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
PubChem CID95132328
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)o1
InChIInChI=1S/C20H21NO4/c1-20(2,23)11-9-15-7-8-17(25-15)19(22)21-13-18-16-6-4-3-5-14(16)10-12-24-18/h3-8,18,23H,10,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyVDIKSVPQXUHMNH-GOSISDBHSA-N
XLogP2.45
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 95131730
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide
CID 42364220
3-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106276945
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide (CID 95132328) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide is CC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)o1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?
The InChIKey is VDIKSVPQXUHMNH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(2,23)11-9-15-7-8-17(25-15)19(22)21-13-18-16-6-4-3-5-14(16)10-12-24-18/h3-8,18,23H,10,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide is sourced from PubChem (CID 95132328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).