N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide

C21H18N2O3 — CID 95274404

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc2ccccc12
InChIInChI=1S/C21H18N2O3/c1-13(19-12-15-8-4-6-10-18(15)26-19)22-20(24)17-11-14-7-3-5-9-16(14)21(23-17)25-2/h3-13H,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyZZAGEFZEEBBWFN-CYBMUJFWSA-N
MW346.39 g/mol
LogP4.48
Rot. Bonds4

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide (PubChem CID 95274404) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide
PubChem CID95274404
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc2ccccc12
InChIInChI=1S/C21H18N2O3/c1-13(19-12-15-8-4-6-10-18(15)26-19)22-20(24)17-11-14-7-3-5-9-16(14)21(23-17)25-2/h3-13H,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyZZAGEFZEEBBWFN-CYBMUJFWSA-N
XLogP4.48
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
1-methoxy-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]isoquinoline-3-carboxamide
CID 96543572
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]pyrazine-2-carboxamide
CID 26007494
N-[1-(1-benzofuran-2-yl)ethyl]-3-bromo-1H-indole-2-carboxamide
CID 55728962
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromo-5-methoxybenzamide
CID 17496272
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R)-1-(2-methoxyphenyl)ethyl]urea
CID 41435507
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromopyridine-4-carboxamide
CID 103752003
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 126771688

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide (CID 95274404) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide is COc1nc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc2ccccc12.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide?
The InChIKey is ZZAGEFZEEBBWFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13(19-12-15-8-4-6-10-18(15)26-19)22-20(24)17-11-14-7-3-5-9-16(14)21(23-17)25-2/h3-13H,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-methoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 95274404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).