2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

C27H30N2O4 — CID 42860626

IUPAC2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C27H30N2O4/c1-4-25(27(31)28(3)18-23-11-8-16-32-23)33-22-13-12-20-14-15-29(19(2)30)26(24(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,25-26H,4,14-15,18H2,1-3H3
InChIKeyDDFYGQLKNNHLNO-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.59
Rot. Bonds7

About 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (PubChem CID 42860626) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
PubChem CID42860626
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C27H30N2O4/c1-4-25(27(31)28(3)18-23-11-8-16-32-23)33-22-13-12-20-14-15-29(19(2)30)26(24(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,25-26H,4,14-15,18H2,1-3H3
InChIKeyDDFYGQLKNNHLNO-UHFFFAOYSA-N
XLogP4.59
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334992
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93334833
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860502
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93291779
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335744
(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 92987805
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93336269
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335245
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 46058544
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 46057389

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The IUPAC name of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (CID 42860626) is 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.
What is the SMILES notation for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The canonical SMILES for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccco1.
What is the InChIKey of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The InChIKey is DDFYGQLKNNHLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-25(27(31)28(3)18-23-11-8-16-32-23)33-22-13-12-20-14-15-29(19(2)30)26(24(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,25-26H,4,14-15,18H2,1-3H3.
What are the key properties of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide has a molecular weight of 446.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 42860626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).